(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

C32H37NO3 — CID 67788203

IUPAC(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
SMILESC[C@]12C[C@H](c3ccc(-c4cccnc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@]2(O)CCCO
InChIInChI=1S/C32H37NO3/c1-31-19-28(22-7-5-21(6-8-22)24-4-2-16-33-20-24)30-26-12-10-25(35)18-23(26)9-11-27(30)29(31)13-15-32(31,36)14-3-17-34/h2,4-8,16,18,20,27-29,34,36H,3,9-15,17,19H2,1H3/t27-,28+,29+,31-,32+/m0/s1
InChIKeyJVEIWDRVDIJFQF-HMHVXXQSSA-N
MW483.65 g/mol
LogP6.15
Rot. Bonds5

About (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

(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 (PubChem CID 67788203) has the molecular formula C32H37NO3 and a molecular weight of 483.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67788203
Molecular FormulaC32H37NO3
Molecular Weight483.65 g/mol
Exact Mass483.28
IUPAC Name(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
SMILESC[C@]12C[C@H](c3ccc(-c4cccnc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@]2(O)CCCO
InChIInChI=1S/C32H37NO3/c1-31-19-28(22-7-5-21(6-8-22)24-4-2-16-33-20-24)30-26-12-10-25(35)18-23(26)9-11-27(30)29(31)13-15-32(31,36)14-3-17-34/h2,4-8,16,18,20,27-29,34,36H,3,9-15,17,19H2,1H3/t27-,28+,29+,31-,32+/m0/s1
InChIKeyJVEIWDRVDIJFQF-HMHVXXQSSA-N
XLogP6.15
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 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

(8S,11R,13R,14S,17S)-11-[4-[4-(dimethylamino)phenyl]phenyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67784626
(13R,17S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-(4-thiophen-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11755256
(8S,11R,13S,14R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67787746
(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
(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
(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,17R)-11-cyclopentyl-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 70357576
(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,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
(8S,13S,14S)-17-amino-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 90822925
4-[(8S,11R,13S,14S)-17-hydroxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoic acid
CID 23650949
(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 18649218

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C[C@H](c3ccc(-c4cccnc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@]2(O)CCCO.
What is the InChIKey of (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?
The InChIKey is JVEIWDRVDIJFQF-HMHVXXQSSA-N. The full InChI is InChI=1S/C32H37NO3/c1-31-19-28(22-7-5-21(6-8-22)24-4-2-16-33-20-24)30-26-12-10-25(35)18-23(26)9-11-27(30)29(31)13-15-32(31,36)14-3-17-34/h2,4-8,16,18,20,27-29,34,36H,3,9-15,17,19H2,1H3/t27-,28+,29+,31-,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 483.65 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67788203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).