3D structure for (6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]ISOINDOLO[4,5,6-CD]INDOL-11-ONE (DB07604)

CZA
  Mrv0541 02241213322D

28 32  0  0  0  0            999 V2000
   -1.1823   -0.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372   -1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219   -1.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893   -1.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430   -1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523   -2.2089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1677   -2.4639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5448   -2.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448   -1.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698   -1.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752   -2.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -3.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752   -3.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -3.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -3.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -3.2889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9523   -3.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -4.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668   -3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372   -2.8764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219   -2.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893   -3.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6091   -1.7365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -1.8832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -3.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3 24  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  2  0  0  0  0
  7 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  1  0  0  0
  8 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  6  0  0  0
  9 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07604

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC3=C4C(NC=C4[C@]1([H])[C@]1([H])N(C(O)=C(C(C)=O)C1=O)C2(C)C)=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,25H,7H2,1-3H3/t12-,16+,17+/m1/s1

> <INCHI_KEY>
RLOAZVAJNNPPDI-DQYPLSBCSA-N

> <FORMULA>
C20H20N2O3

> <MOLECULAR_WEIGHT>
336.3844

> <EXACT_MASS>
336.147392516

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997678171551182

> <JCHEM_AVERAGE_POLARIZABILITY>
36.18045126499505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,9R)-5-acetyl-6-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-1(17),5,11(18),12,14-pentaen-4-one

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
3.2294308526666655

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.379373310193634

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.373710630943514

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7861899434778319

> <JCHEM_POLAR_SURFACE_AREA>
73.4

> <JCHEM_REFRACTIVITY>
103.99780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 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 (6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]ISOINDOLO[4,5,6-CD]INDOL-11-ONE (DB07604)

Structure for (6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]ISOINDOLO[4,5,6-CD]INDOL-11-ONE (DB07604)