(9S,13S,16R)-9-benzyl-13-methyl-3-(2-methyl-3-pyridinyl)-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol

C31H33NO — CID 166092039

IUPAC(9S,13S,16R)-9-benzyl-13-methyl-3-(2-methyl-3-pyridinyl)-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol
SMILESCc1ncccc1-c1ccc2c(c1)CCC1=C3C[C@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
InChIInChI=1S/C31H33NO/c1-21-26(9-6-16-32-21)23-10-12-27-24(17-23)11-13-28-29-18-25(33)20-30(29,2)14-15-31(27,28)19-22-7-4-3-5-8-22/h3-10,12,16-17,25,33H,11,13-15,18-20H2,1-2H3/t25-,30-,31+/m0/s1
InChIKeyXJDULFYOLTZQHD-LGXAAPQCSA-N
MW435.61 g/mol
LogP6.74
Rot. Bonds3

About (9S,13S,16R)-9-benzyl-13-methyl-3-(2-methyl-3-pyridinyl)-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol

(9S,13S,16R)-9-benzyl-13-methyl-3-(2-methyl-3-pyridinyl)-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol (PubChem CID 166092039) has the molecular formula C31H33NO and a molecular weight of 435.61 g/mol. Its IUPAC name is (9S,13S,16R)-9-benzyl-13-methyl-3-(2-methyl-3-pyridinyl)-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol.

Molecular Properties

Compound Name(9S,13S,16R)-9-benzyl-13-methyl-3-(2-methyl-3-pyridinyl)-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol
PubChem CID166092039
Molecular FormulaC31H33NO
Molecular Weight435.61 g/mol
Exact Mass435.26
IUPAC Name(9S,13S,16R)-9-benzyl-13-methyl-3-(2-methyl-3-pyridinyl)-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol
SMILESCc1ncccc1-c1ccc2c(c1)CCC1=C3C[C@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
InChIInChI=1S/C31H33NO/c1-21-26(9-6-16-32-21)23-10-12-27-24(17-23)11-13-28-29-18-25(33)20-30(29,2)14-15-31(27,28)19-22-7-4-3-5-8-22/h3-10,12,16-17,25,33H,11,13-15,18-20H2,1-2H3/t25-,30-,31+/m0/s1
InChIKeyXJDULFYOLTZQHD-LGXAAPQCSA-N
XLogP6.74
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (9S,13S,16R)-9-benzyl-13-methyl-3-(2-methyl-3-pyridinyl)-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9S,13S,16R)-9-benzyl-13-methyl-3-(2-methyl-3-pyridinyl)-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol?
The IUPAC name of (9S,13S,16R)-9-benzyl-13-methyl-3-(2-methyl-3-pyridinyl)-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol (CID 166092039) is (9S,13S,16R)-9-benzyl-13-methyl-3-(2-methyl-3-pyridinyl)-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol.
What is the SMILES notation for (9S,13S,16R)-9-benzyl-13-methyl-3-(2-methyl-3-pyridinyl)-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol?
The canonical SMILES for (9S,13S,16R)-9-benzyl-13-methyl-3-(2-methyl-3-pyridinyl)-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol is Cc1ncccc1-c1ccc2c(c1)CCC1=C3C[C@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1.
What is the InChIKey of (9S,13S,16R)-9-benzyl-13-methyl-3-(2-methyl-3-pyridinyl)-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol?
The InChIKey is XJDULFYOLTZQHD-LGXAAPQCSA-N. The full InChI is InChI=1S/C31H33NO/c1-21-26(9-6-16-32-21)23-10-12-27-24(17-23)11-13-28-29-18-25(33)20-30(29,2)14-15-31(27,28)19-22-7-4-3-5-8-22/h3-10,12,16-17,25,33H,11,13-15,18-20H2,1-2H3/t25-,30-,31+/m0/s1.
What are the key properties of (9S,13S,16R)-9-benzyl-13-methyl-3-(2-methyl-3-pyridinyl)-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol?
(9S,13S,16R)-9-benzyl-13-methyl-3-(2-methyl-3-pyridinyl)-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol has a molecular weight of 435.61 g/mol, XLogP of 6.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,13S,16R)-9-benzyl-13-methyl-3-(2-methyl-3-pyridinyl)-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol is sourced from PubChem (CID 166092039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).