(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

C24H28N2O2 — CID 51423976

IUPAC(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
SMILESCc1nn(C)cc1/C=C1/C[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C24H28N2O2/c1-14-17(13-26(3)25-14)10-16-12-22-21-6-4-15-11-18(27)5-7-19(15)20(21)8-9-24(22,2)23(16)28/h5,7,10-11,13,20-22,27H,4,6,8-9,12H2,1-3H3/b16-10-/t20-,21-,22+,24-/m0/s1
InChIKeyBCCCZZPVWYISIP-PGHTXZSESA-N
MW376.50 g/mol
LogP4.55
Rot. Bonds1

About (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

(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 (PubChem CID 51423976) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51423976
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name(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
SMILESCc1nn(C)cc1/C=C1/C[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C24H28N2O2/c1-14-17(13-26(3)25-14)10-16-12-22-21-6-4-15-11-18(27)5-7-19(15)20(21)8-9-24(22,2)23(16)28/h5,7,10-11,13,20-22,27H,4,6,8-9,12H2,1-3H3/b16-10-/t20-,21-,22+,24-/m0/s1
InChIKeyBCCCZZPVWYISIP-PGHTXZSESA-N
XLogP4.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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,13R,14S,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 92528163
(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
(13S)-3-hydroxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 90737504
(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,13R,14R,17Z)-17-[(Z)-(1,3-dimethylpyrazol-4-yl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 98659134
(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
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,13S,14S,16E)-3-methoxy-13-methyl-16-[(1-methylpyrazol-4-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 51853418
(8S,9R,10S,13S,14R,16E)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 124903021

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nn(C)cc1/C=C1/C[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]2(C)C1=O.
What is the InChIKey of (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?
The InChIKey is BCCCZZPVWYISIP-PGHTXZSESA-N. The full InChI is InChI=1S/C24H28N2O2/c1-14-17(13-26(3)25-14)10-16-12-22-21-6-4-15-11-18(27)5-7-19(15)20(21)8-9-24(22,2)23(16)28/h5,7,10-11,13,20-22,27H,4,6,8-9,12H2,1-3H3/b16-10-/t20-,21-,22+,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 376.50 g/mol, XLogP of 4.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51423976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).