(8R,9S,10R,13S,14S)-13-methyl-2-(4-pyridin-3-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C29H33NO — CID 67619119

IUPAC(8R,9S,10R,13S,14S)-13-methyl-2-(4-pyridin-3-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C(c4ccc(-c5cccnc5)cc4)C[C@@H]3[C@H]1CC2
InChIInChI=1S/C29H33NO/c1-29-13-2-5-27(29)24-11-10-21-16-28(31)26(17-25(21)23(24)12-14-29)20-8-6-19(7-9-20)22-4-3-15-30-18-22/h3-4,6-9,15-16,18,23-27H,2,5,10-14,17H2,1H3/t23-,24+,25-,26?,27-,29-/m0/s1
InChIKeyNWLGZCHJUDCMJF-YWYSURPKSA-N
MW411.59 g/mol
LogP6.97
Rot. Bonds2

About (8R,9S,10R,13S,14S)-13-methyl-2-(4-pyridin-3-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S)-13-methyl-2-(4-pyridin-3-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 67619119) has the molecular formula C29H33NO and a molecular weight of 411.59 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-13-methyl-2-(4-pyridin-3-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-13-methyl-2-(4-pyridin-3-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID67619119
Molecular FormulaC29H33NO
Molecular Weight411.59 g/mol
Exact Mass411.26
IUPAC Name(8R,9S,10R,13S,14S)-13-methyl-2-(4-pyridin-3-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C(c4ccc(-c5cccnc5)cc4)C[C@@H]3[C@H]1CC2
InChIInChI=1S/C29H33NO/c1-29-13-2-5-27(29)24-11-10-21-16-28(31)26(17-25(21)23(24)12-14-29)20-8-6-19(7-9-20)22-4-3-15-30-18-22/h3-4,6-9,15-16,18,23-27H,2,5,10-14,17H2,1H3/t23-,24+,25-,26?,27-,29-/m0/s1
InChIKeyNWLGZCHJUDCMJF-YWYSURPKSA-N
XLogP6.97
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10R,13S,14S)-13-methyl-2-(4-pyridin-3-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one 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 (8R,9S,10R,13S,14S)-13-methyl-2-(4-pyridin-3-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S)-13-methyl-2-(4-pyridin-3-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 67619119) is (8R,9S,10R,13S,14S)-13-methyl-2-(4-pyridin-3-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-13-methyl-2-(4-pyridin-3-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-13-methyl-2-(4-pyridin-3-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C(c4ccc(-c5cccnc5)cc4)C[C@@H]3[C@H]1CC2.
What is the InChIKey of (8R,9S,10R,13S,14S)-13-methyl-2-(4-pyridin-3-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is NWLGZCHJUDCMJF-YWYSURPKSA-N. The full InChI is InChI=1S/C29H33NO/c1-29-13-2-5-27(29)24-11-10-21-16-28(31)26(17-25(21)23(24)12-14-29)20-8-6-19(7-9-20)22-4-3-15-30-18-22/h3-4,6-9,15-16,18,23-27H,2,5,10-14,17H2,1H3/t23-,24+,25-,26?,27-,29-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-13-methyl-2-(4-pyridin-3-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S)-13-methyl-2-(4-pyridin-3-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 411.59 g/mol, XLogP of 6.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-13-methyl-2-(4-pyridin-3-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67619119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).