3D structure for 24,25-Dihydroxycholecalciferol (DB18029)

6434253
  -OEChem-09082310333D

74 76  0     1  0  0  0  0  0999 V2000
    5.7812   -1.8677    1.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8258   -2.2976   -0.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0416   -0.9461   -2.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.5663    0.2776 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9942    0.7795    0.5122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2511    0.3943   -0.1227 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5427   -0.4955    1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -0.6842    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    2.5914   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100    1.5216    1.2337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6636    0.8561   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    2.2929    1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679    2.5687   -1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    2.1687   -1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320    0.5962    1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665    2.8029    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    0.1833    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    0.0217    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1176   -0.8533    0.3202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0996    0.6417   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6775   -1.5261   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950   -0.0314    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764   -2.4957   -1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658   -0.5195   -2.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5885    0.4578   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1320   -1.2979    0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4747   -0.6410   -0.7786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0052   -2.3954    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4390   -1.9160    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823   -1.4758    1.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    0.4728   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -0.0123   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621   -0.4061    2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -1.3655    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497   -0.5588    1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -1.6895    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588    3.6106   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343    2.4129   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    1.8111    2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813    1.6226    2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777    2.7292    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    3.1186    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829    3.5506   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    1.8605   -2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    2.1087   -1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733    2.9661   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1310    1.1626    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -0.2167    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991    3.2207    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    2.6271   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    3.5874    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881   -0.7809    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -0.5967   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176    0.8333   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9079   -0.2528    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478    1.5798   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -2.2884    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375   -3.0140   -2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772   -3.2852   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7800   -1.9889   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    0.0563   -2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8843    0.1812   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908   -1.0285   -2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5441    1.3013   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0492    0.8283    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5060   -0.2806   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4755   -1.6913   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658   -2.7616   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0362   -3.2561    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9312   -1.7291    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9940   -2.7152   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687   -2.4325    2.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006   -0.6796    2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0941   -1.1588   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 57  1  0  0  0  0
  2 21  1  0  0  0  0
  2 67  1  0  0  0  0
  3 27  1  0  0  0  0
  3 74  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 13  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 39  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 18  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 20  1  0  0  0  0
 17 52  1  0  0  0  0
 18 19  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 21  1  0  0  0  0
 19 55  1  0  0  0  0
 20 22  2  0  0  0  0
 20 56  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 27  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 28  1  0  0  0  0
 26 30  2  0  0  0  0
 27 29  1  0  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18029

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FCKJYANJHNLEEP-SRLFHJKTSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)CCC(O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24-,25?,27+/m1/s1

> <INCHI_KEY>
FCKJYANJHNLEEP-SRLFHJKTSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.646

> <EXACT_MASS>
416.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.047301871482228544

> <JCHEM_AVERAGE_POLARIZABILITY>
51.33494705670757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol

> <JCHEM_LOGP>
4.579442462666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.325111733971047

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.849642780244134

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3184890847799178

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
126.42209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
24,25-dihydroxycholecalciferol

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 24,25-Dihydroxycholecalciferol (DB18029)

Structure for 24,25-Dihydroxycholecalciferol (DB18029)