(13S)-3-hydroxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

C24H25NO2 — CID 90737504

IUPAC(13S)-3-hydroxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC3c4ccc(O)cc4CCC3C1CC(=Cc1ccncc1)C2=O
InChIInChI=1S/C24H25NO2/c1-24-9-6-20-19-5-3-18(26)13-16(19)2-4-21(20)22(24)14-17(23(24)27)12-15-7-10-25-11-8-15/h3,5,7-8,10-13,20-22,26H,2,4,6,9,14H2,1H3/t20?,21?,22?,24-/m0/s1
InChIKeyHINKGPCPTZTWOD-QLEIAVNASA-N
MW359.47 g/mol
LogP4.91
Rot. Bonds1

About (13S)-3-hydroxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

(13S)-3-hydroxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (PubChem CID 90737504) has the molecular formula C24H25NO2 and a molecular weight of 359.47 g/mol. Its IUPAC name is (13S)-3-hydroxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(13S)-3-hydroxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
PubChem CID90737504
Molecular FormulaC24H25NO2
Molecular Weight359.47 g/mol
Exact Mass359.19
IUPAC Name(13S)-3-hydroxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC3c4ccc(O)cc4CCC3C1CC(=Cc1ccncc1)C2=O
InChIInChI=1S/C24H25NO2/c1-24-9-6-20-19-5-3-18(26)13-16(19)2-4-21(20)22(24)14-17(23(24)27)12-15-7-10-25-11-8-15/h3,5,7-8,10-13,20-22,26H,2,4,6,9,14H2,1H3/t20?,21?,22?,24-/m0/s1
InChIKeyHINKGPCPTZTWOD-QLEIAVNASA-N
XLogP4.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(16E)-3-methoxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 6512816
3-hydroxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 71962347
(8S,9S,13S,14R,16E)-3-hydroxy-13-methyl-16-[[4-(trifluoromethoxy)phenyl]methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 124837353
(8S,9S,13R,14S,16E)-3-hydroxy-13-methyl-16-[(2-methylpyrazol-3-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 95564499
(8R,9R,13R,14R,16E)-16-[(1-ethylpyrazol-4-yl)methylidene]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 100809048
3-hydroxy-13-methyl-16-(2-methylpropylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 72983285
(8R,9S,13S,14S,16E)-16-(furan-2-ylmethylidene)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 53322424
(8S,9R,13S,14R,16Z)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 51423976
(8S,9R,13S,14S,16E)-16-[(4-chlorophenyl)methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 51853397
(16E)-16-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 6211074
(8R,9S,13S,14S,16E)-3-methoxy-13-methyl-16-[(4-propan-2-ylphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 29092626
(8R,9S,13S,14S,16E)-16-[[4-(dimethylamino)phenyl]methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 5470420

Frequently Asked Questions

What is the IUPAC name of (13S)-3-hydroxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (13S)-3-hydroxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (CID 90737504) is (13S)-3-hydroxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (13S)-3-hydroxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (13S)-3-hydroxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is C[C@]12CCC3c4ccc(O)cc4CCC3C1CC(=Cc1ccncc1)C2=O.
What is the InChIKey of (13S)-3-hydroxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is HINKGPCPTZTWOD-QLEIAVNASA-N. The full InChI is InChI=1S/C24H25NO2/c1-24-9-6-20-19-5-3-18(26)13-16(19)2-4-21(20)22(24)14-17(23(24)27)12-15-7-10-25-11-8-15/h3,5,7-8,10-13,20-22,26H,2,4,6,9,14H2,1H3/t20?,21?,22?,24-/m0/s1.
What are the key properties of (13S)-3-hydroxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?
(13S)-3-hydroxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 359.47 g/mol, XLogP of 4.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-3-hydroxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 90737504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).