(3S,8S,9R,10R,13R,14R,16Z)-3-hydroxy-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one

C24H32N2O2 — CID 124904724

IUPAC(3S,8S,9R,10R,13R,14R,16Z)-3-hydroxy-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCn1nccc1/C=C1/C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O
InChIInChI=1S/C24H32N2O2/c1-23-9-6-18(27)14-16(23)4-5-19-20(23)7-10-24(2)21(19)13-15(22(24)28)12-17-8-11-25-26(17)3/h4,8,11-12,18-21,27H,5-7,9-10,13-14H2,1-3H3/b15-12-/t18-,19-,20+,21+,23-,24+/m0/s1
InChIKeyIMHWUDTYEQIITA-RUSAPQJBSA-N
MW380.53 g/mol
LogP4.31
Rot. Bonds1

About (3S,8S,9R,10R,13R,14R,16Z)-3-hydroxy-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one

(3S,8S,9R,10R,13R,14R,16Z)-3-hydroxy-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 124904724) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is (3S,8S,9R,10R,13R,14R,16Z)-3-hydroxy-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,8S,9R,10R,13R,14R,16Z)-3-hydroxy-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID124904724
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name(3S,8S,9R,10R,13R,14R,16Z)-3-hydroxy-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCn1nccc1/C=C1/C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O
InChIInChI=1S/C24H32N2O2/c1-23-9-6-18(27)14-16(23)4-5-19-20(23)7-10-24(2)21(19)13-15(22(24)28)12-17-8-11-25-26(17)3/h4,8,11-12,18-21,27H,5-7,9-10,13-14H2,1-3H3/b15-12-/t18-,19-,20+,21+,23-,24+/m0/s1
InChIKeyIMHWUDTYEQIITA-RUSAPQJBSA-N
XLogP4.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R,8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99567325
(3S,8S,9R,10R,13R,14R)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 162812749
(3S,8R,9R,10R,13S,14R,16E)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11897752
(8R,9S,10R,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-[(4-methylphenyl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 177411560
(3S,8R,9S,10R,13S,14S,16E)-3-hydroxy-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one;hydrate
CID 139058328
(3R,8S,9R,10R,13S,14R,16Z)-3-hydroxy-10,13-dimethyl-16-[(5-methylfuran-2-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124858255
(3R,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11876023
(3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124898089
(3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-[(5-methylfuran-2-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 129448538
(3R,8S,9R,10R,13S,14R,16E)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124712099
(3S,8S,9R,10R,13R,14R,16E)-16-[(1-ethylpyrazol-4-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124903000
(3R,8S,9R,10R,13S,14R,16Z)-16-[(1-ethylpyrazol-3-yl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 51423468

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9R,10R,13R,14R,16Z)-3-hydroxy-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,8S,9R,10R,13R,14R,16Z)-3-hydroxy-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 124904724) is (3S,8S,9R,10R,13R,14R,16Z)-3-hydroxy-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,8S,9R,10R,13R,14R,16Z)-3-hydroxy-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,8S,9R,10R,13R,14R,16Z)-3-hydroxy-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is Cn1nccc1/C=C1/C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O.
What is the InChIKey of (3S,8S,9R,10R,13R,14R,16Z)-3-hydroxy-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is IMHWUDTYEQIITA-RUSAPQJBSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-23-9-6-18(27)14-16(23)4-5-19-20(23)7-10-24(2)21(19)13-15(22(24)28)12-17-8-11-25-26(17)3/h4,8,11-12,18-21,27H,5-7,9-10,13-14H2,1-3H3/b15-12-/t18-,19-,20+,21+,23-,24+/m0/s1.
What are the key properties of (3S,8S,9R,10R,13R,14R,16Z)-3-hydroxy-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
(3S,8S,9R,10R,13R,14R,16Z)-3-hydroxy-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 380.53 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9R,10R,13R,14R,16Z)-3-hydroxy-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 124904724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).