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

C33H35NO2 — CID 142686412

IUPAC(8S,13S,14S)-17-(cyclopropanecarbonyl)-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC(c3ccc(-c4cccnc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2C(=O)C1CC1
InChIInChI=1S/C33H35NO2/c1-33-18-28(21-6-4-20(5-7-21)24-3-2-16-34-19-24)31-26-13-11-25(35)17-23(26)10-12-27(31)29(33)14-15-30(33)32(36)22-8-9-22/h2-7,16-17,19,22,27-30H,8-15,18H2,1H3/t27-,28?,29-,30?,33-/m0/s1
InChIKeyNVYBWXHWNQURJF-FFFQCQICSA-N
MW477.65 g/mol
LogP7.24
Rot. Bonds4

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

(8S,13S,14S)-17-(cyclopropanecarbonyl)-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 142686412) has the molecular formula C33H35NO2 and a molecular weight of 477.65 g/mol. Its IUPAC name is (8S,13S,14S)-17-(cyclopropanecarbonyl)-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,13S,14S)-17-(cyclopropanecarbonyl)-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID142686412
Molecular FormulaC33H35NO2
Molecular Weight477.65 g/mol
Exact Mass477.27
IUPAC Name(8S,13S,14S)-17-(cyclopropanecarbonyl)-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC(c3ccc(-c4cccnc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2C(=O)C1CC1
InChIInChI=1S/C33H35NO2/c1-33-18-28(21-6-4-20(5-7-21)24-3-2-16-34-19-24)31-26-13-11-25(35)17-23(26)10-12-27(31)29(33)14-15-30(33)32(36)22-8-9-22/h2-7,16-17,19,22,27-30H,8-15,18H2,1H3/t27-,28?,29-,30?,33-/m0/s1
InChIKeyNVYBWXHWNQURJF-FFFQCQICSA-N
XLogP7.24
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8S,13S,14S)-17-(cyclopropanecarbonyl)-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-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

Related Compounds

(11R,16R,17S)-17-acetyl-13,16-dimethyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 145095707
(8S,11R,13R,14S,16R,17S)-17-(cyclopropylmethyl)-13,16-dimethyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 68577992
(8S,11R,13S,14S,17S)-17-(1,1-difluoroprop-2-enyl)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 89395985
(8S,11R,13S,14R,17S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67788203
(11R,13S,17R)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-17-(3,3,3-trifluoroprop-1-enyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 123555649
17-acetyl-11-[4-(furan-3-yl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane
CID 145095732
(8S,11R,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 46783213
(8S,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54073976
11-(4-tert-butylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 145342489
(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-[2-(4-hydroxybut-2-ynoxy)acetyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91231226
(8S,13S,14S)-11-[4-(2-chloroethyl)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91564183
11-(4-tert-butylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3,3-dimethylbut-1-yne
CID 145342646

Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S)-17-(cyclopropanecarbonyl)-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,13S,14S)-17-(cyclopropanecarbonyl)-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 142686412) is (8S,13S,14S)-17-(cyclopropanecarbonyl)-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,13S,14S)-17-(cyclopropanecarbonyl)-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,13S,14S)-17-(cyclopropanecarbonyl)-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CC(c3ccc(-c4cccnc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2C(=O)C1CC1.
What is the InChIKey of (8S,13S,14S)-17-(cyclopropanecarbonyl)-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is NVYBWXHWNQURJF-FFFQCQICSA-N. The full InChI is InChI=1S/C33H35NO2/c1-33-18-28(21-6-4-20(5-7-21)24-3-2-16-34-19-24)31-26-13-11-25(35)17-23(26)10-12-27(31)29(33)14-15-30(33)32(36)22-8-9-22/h2-7,16-17,19,22,27-30H,8-15,18H2,1H3/t27-,28?,29-,30?,33-/m0/s1.
What are the key properties of (8S,13S,14S)-17-(cyclopropanecarbonyl)-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,13S,14S)-17-(cyclopropanecarbonyl)-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 477.65 g/mol, XLogP of 7.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S)-17-(cyclopropanecarbonyl)-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 142686412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).