3D structure for 3-carboxamido-1,3,5(10)-estratrien-17(R)-spiro-2'(5',5'-dimethyl-6'oxo)tetrahydropyran (DB07700)

11987804
  -OEChem-10051721073D

62 66  0     1  0  0  0  0  0999 V2000
    3.9338    0.3117    1.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168    0.2983    1.8679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7485   -0.5970    0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7046    1.6913    0.1482 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    0.0902    0.4286 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7903   -1.0657   -0.2538 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0369   -0.2651    0.0448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7120   -1.0435    0.0464 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5871   -2.2993    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797    1.4111   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491   -1.8193    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    0.2941   -0.4746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5442    1.5140    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567    0.1737   -1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067    0.0975    1.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569   -2.2109   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291    0.3350   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -0.0797   -1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115   -2.2200   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081    0.5876   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -0.8622   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814    0.3357    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324    1.5527   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362    0.0251   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.1127   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9670   -0.8106   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214    1.5894   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387    0.4083   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0845    0.4450    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -0.9685   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -1.1216    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653   -3.1156   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -2.6774    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602    1.4978   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756    2.2684    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -2.1270    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162   -2.3128   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    0.3188   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787    1.6485    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    2.4333   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    1.2465   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.3415   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222    0.9641    2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3680    0.1588    2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337   -0.7964    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990   -3.1714   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113   -2.1220   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -1.1593   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162    0.2873   -2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581   -2.6033    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749   -2.9141   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    2.4992   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9209    0.5094    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564   -1.0494   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385    0.1758   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5440    2.5788   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2097    2.3723   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816    2.5788   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5173   -1.7437    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3727    2.5743   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2421    2.5850    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7125    1.7444    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2 22  2  0  0  0  0
  3 29  2  0  0  0  0
  4 29  1  0  0  0  0
  4 61  1  0  0  0  0
  4 62  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 28  2  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07700

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@@]3(CCC(C)(C)C(=O)O3)[C@@]1(C)CC[C@]1([H])C3=CC=C(C=C3CC[C@@]21[H])C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18-,19-,20+,24+,25-/m1/s1

> <INCHI_KEY>
YVAJWBACBRSVPR-NDUHRLLKSA-N

> <FORMULA>
C25H33NO3

> <MOLECULAR_WEIGHT>
395.5344

> <EXACT_MASS>
395.246043927

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.84708947514096e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
46.38060168191697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,9bS,11aS)-5',5',11a-trimethyl-6'-oxo-2,3,3a,3b,4,5,9b,10,11,11a-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxane]-7-carboxamide

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
5.035173277666669

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.7699325230539

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2560516129185785

> <JCHEM_POLAR_SURFACE_AREA>
69.39

> <JCHEM_REFRACTIVITY>
112.61509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 3-carboxamido-1,3,5(10)-estratrien-17(R)-spiro-2'(5',5'-dimethyl-6'oxo)tetrahydropyran (DB07700)

Structure for 3-carboxamido-1,3,5(10)-estratrien-17(R)-spiro-2'(5',5'-dimethyl-6'oxo)tetrahydropyran (DB07700)