3D structure for 1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z) (DB08742)

11269429
  -OEChem-10051721263D

63 65  0     1  0  0  0  0  0999 V2000
   -7.3271   -1.0481    0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1622    3.0369    0.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8324   -0.3507   -1.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914   -1.0279    0.4494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2193   -0.8646    1.2597 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1134   -0.6007    1.5297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0602    0.5124    1.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101   -2.5009    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    0.6060    2.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235   -1.2332    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195   -2.9537   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -0.1007   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539   -2.6479   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -0.2837    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -0.4267    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -0.8248   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -0.0240    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484   -0.0173   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8462   -0.4800   -1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309    1.3508   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1731   -0.1837   -0.9360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0299    1.6563    0.3888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2456    1.2682   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8005    0.2726    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429    2.2392   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8965    0.5321   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2408    0.8492   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1219    1.3908    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    1.8541   -1.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -1.5863    2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -1.4045    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    0.6108    2.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452    1.3243    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -3.1489    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176   -2.6535   -0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    1.5678    1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    0.5623    3.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -4.0324   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -2.4746   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441   -0.3148   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -0.2273   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    0.9597   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556   -3.3290    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -2.9363   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518    0.5406    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638   -1.8201   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8327    0.0361   -2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7788   -1.5550   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0087   -0.3859   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461    1.1022    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1559    1.4284    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3221    1.9359   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082    3.2546   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527    2.0043   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2936   -1.9632   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2289    3.5432   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7211    2.3207    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2122    0.6643    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1395    1.5817   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6947    2.7988   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5473    1.4522   -2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1401    2.0663   -2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9441   -0.9669   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 55  1  0  0  0  0
  2 22  1  0  0  0  0
  2 56  1  0  0  0  0
  3 27  1  0  0  0  0
  3 63  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  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 30  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  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 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 17  3  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  2  0  0  0  0
 16 46  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  2  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  3  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08742

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C=C1\C(=C/C=C2\CCC[C@]3(C)[C@]([H])(CC[C@@]23[H])C#CC#CC(C)(O)C)C[C@](O)([H])C[C@@]1(O)[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,7-8,12-13,15-17H2,2-4H3/b19-10+,20-11-/t21-,22+,23-,24-,26+/m0/s1

> <INCHI_KEY>
CEEUUHVULXTFGS-BQXVGYHGSA-N

> <FORMULA>
C26H34O3

> <MOLECULAR_WEIGHT>
394.5464

> <EXACT_MASS>
394.250794954

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1433606729597732e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
46.98540380889031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5Z)-5-{2-[(1S,3aS,4E,7aS)-1-(5-hydroxy-5-methylhexa-1,3-diyn-1-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
3.3890426896666668

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.622072121024194

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.06476279990752

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720148223

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
120.55269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z) (DB08742)

Structure for 1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z) (DB08742)