(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

C23H26N2O2 — CID 95564499

IUPAC(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
SMILESCn1nccc1/C=C1\C[C@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]2(C)C1=O
InChIInChI=1S/C23H26N2O2/c1-23-9-7-19-18-6-4-17(26)12-14(18)3-5-20(19)21(23)13-15(22(23)27)11-16-8-10-24-25(16)2/h4,6,8,10-12,19-21,26H,3,5,7,9,13H2,1-2H3/b15-11+/t19-,20+,21+,23-/m1/s1
InChIKeyANYSKZGJSBHZPP-AFGIOXCNSA-N
MW362.47 g/mol
LogP4.24
Rot. Bonds1

About (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

(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 (PubChem CID 95564499) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95564499
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(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
SMILESCn1nccc1/C=C1\C[C@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]2(C)C1=O
InChIInChI=1S/C23H26N2O2/c1-23-9-7-19-18-6-4-17(26)12-14(18)3-5-20(19)21(23)13-15(22(23)27)11-16-8-10-24-25(16)2/h4,6,8,10-12,19-21,26H,3,5,7,9,13H2,1-2H3/b15-11+/t19-,20+,21+,23-/m1/s1
InChIKeyANYSKZGJSBHZPP-AFGIOXCNSA-N
XLogP4.24
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.24
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

(13S)-3-hydroxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 90737504
(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
(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
(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
3-hydroxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 71962347
(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
(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
(16E)-3-methoxy-13-methyl-16-(pyridin-4-ylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 6512816
(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
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1nccc1/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,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?
The InChIKey is ANYSKZGJSBHZPP-AFGIOXCNSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-23-9-7-19-18-6-4-17(26)12-14(18)3-5-20(19)21(23)13-15(22(23)27)11-16-8-10-24-25(16)2/h4,6,8,10-12,19-21,26H,3,5,7,9,13H2,1-2H3/b15-11+/t19-,20+,21+,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 362.47 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95564499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).