3-(1H-benzimidazol-2-yl)-1-(11,17-dihydroxy-2-methanimidoyl-10,13-dimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-one

C31H40N4O3 — CID 91587687

IUPAC3-(1H-benzimidazol-2-yl)-1-(11,17-dihydroxy-2-methanimidoyl-10,13-dimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-one
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\C)CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CCc1nc2ccccc2[nH]1
InChIInChI=1S/C31H40N4O3/c1-29-15-18(17-32)24(33-3)14-19(29)8-9-20-21-12-13-31(38,30(21,2)16-25(36)28(20)29)26(37)10-11-27-34-22-6-4-5-7-23(22)35-27/h4-7,14,17-18,20-21,25,28,32,36,38H,8-13,15-16H2,1-3H3,(H,34,35)/b32-17+,33-24+
InChIKeyKNRNMEZGFCFNGE-KNKLYTKPSA-N
MW516.69 g/mol
LogP4.68
Rot. Bonds5

About 3-(1H-benzimidazol-2-yl)-1-(11,17-dihydroxy-2-methanimidoyl-10,13-dimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-one

3-(1H-benzimidazol-2-yl)-1-(11,17-dihydroxy-2-methanimidoyl-10,13-dimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-one (PubChem CID 91587687) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-(11,17-dihydroxy-2-methanimidoyl-10,13-dimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-1-(11,17-dihydroxy-2-methanimidoyl-10,13-dimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-one
PubChem CID91587687
Molecular FormulaC31H40N4O3
Molecular Weight516.69 g/mol
Exact Mass516.31
IUPAC Name3-(1H-benzimidazol-2-yl)-1-(11,17-dihydroxy-2-methanimidoyl-10,13-dimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-one
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\C)CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CCc1nc2ccccc2[nH]1
InChIInChI=1S/C31H40N4O3/c1-29-15-18(17-32)24(33-3)14-19(29)8-9-20-21-12-13-31(38,30(21,2)16-25(36)28(20)29)26(37)10-11-27-34-22-6-4-5-7-23(22)35-27/h4-7,14,17-18,20-21,25,28,32,36,38H,8-13,15-16H2,1-3H3,(H,34,35)/b32-17+,33-24+
InChIKeyKNRNMEZGFCFNGE-KNKLYTKPSA-N
XLogP4.68
TPSA122.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-(1H-benzimidazol-2-yl)-1-(11,17-dihydroxy-2-methanimidoyl-10,13-dimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1-(11,17-dihydroxy-2-methanimidoyl-10,13-dimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-(11,17-dihydroxy-2-methanimidoyl-10,13-dimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-one (CID 91587687) is 3-(1H-benzimidazol-2-yl)-1-(11,17-dihydroxy-2-methanimidoyl-10,13-dimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1-(11,17-dihydroxy-2-methanimidoyl-10,13-dimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-(11,17-dihydroxy-2-methanimidoyl-10,13-dimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-one is [H]/N=C/C1CC2(C)C(=C/C1=N\C)CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CCc1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1-(11,17-dihydroxy-2-methanimidoyl-10,13-dimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-one?
The InChIKey is KNRNMEZGFCFNGE-KNKLYTKPSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-29-15-18(17-32)24(33-3)14-19(29)8-9-20-21-12-13-31(38,30(21,2)16-25(36)28(20)29)26(37)10-11-27-34-22-6-4-5-7-23(22)35-27/h4-7,14,17-18,20-21,25,28,32,36,38H,8-13,15-16H2,1-3H3,(H,34,35)/b32-17+,33-24+.
What are the key properties of 3-(1H-benzimidazol-2-yl)-1-(11,17-dihydroxy-2-methanimidoyl-10,13-dimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-one?
3-(1H-benzimidazol-2-yl)-1-(11,17-dihydroxy-2-methanimidoyl-10,13-dimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-one has a molecular weight of 516.69 g/mol, XLogP of 4.68, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-1-(11,17-dihydroxy-2-methanimidoyl-10,13-dimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-one is sourced from PubChem (CID 91587687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).