(3R,8R,9S,10R,13S,14S,16E)-16-[(3,5-dimethyl-1-phenylpyrazol-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

C31H38N2O2 — CID 99572834

IUPAC(3R,8R,9S,10R,13S,14S,16E)-16-[(3,5-dimethyl-1-phenylpyrazol-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
SMILESCc1nn(-c2ccccc2)c(C)c1/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/C31H38N2O2/c1-19-26(20(2)33(32-19)23-8-6-5-7-9-23)16-21-17-28-25-11-10-22-18-24(34)12-14-30(22,3)27(25)13-15-31(28,4)29(21)35/h5-10,16,24-25,27-28,34H,11-15,17-18H2,1-4H3/b21-16+/t24-,25-,27+,28+,30+,31+/m1/s1
InChIKeyQCXNNNINRUAKEF-PEKKHVCLSA-N
MW470.66 g/mol
LogP6.38
Rot. Bonds2

About (3R,8R,9S,10R,13S,14S,16E)-16-[(3,5-dimethyl-1-phenylpyrazol-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

(3R,8R,9S,10R,13S,14S,16E)-16-[(3,5-dimethyl-1-phenylpyrazol-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 (PubChem CID 99572834) has the molecular formula C31H38N2O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is (3R,8R,9S,10R,13S,14S,16E)-16-[(3,5-dimethyl-1-phenylpyrazol-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.

Molecular Properties

Compound Name(3R,8R,9S,10R,13S,14S,16E)-16-[(3,5-dimethyl-1-phenylpyrazol-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
PubChem CID99572834
Molecular FormulaC31H38N2O2
Molecular Weight470.66 g/mol
Exact Mass470.29
IUPAC Name(3R,8R,9S,10R,13S,14S,16E)-16-[(3,5-dimethyl-1-phenylpyrazol-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
SMILESCc1nn(-c2ccccc2)c(C)c1/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/C31H38N2O2/c1-19-26(20(2)33(32-19)23-8-6-5-7-9-23)16-21-17-28-25-11-10-22-18-24(34)12-14-30(22,3)27(25)13-15-31(28,4)29(21)35/h5-10,16,24-25,27-28,34H,11-15,17-18H2,1-4H3/b21-16+/t24-,25-,27+,28+,30+,31+/m1/s1
InChIKeyQCXNNNINRUAKEF-PEKKHVCLSA-N
XLogP6.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 56.38
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

(3S,8S,9R,10R,13R,14R,16E)-16-[(3,5-dimethyl-1-phenylpyrazol-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 124903005
(3S,8R,9S,10R,13S,14S,16Z)-16-[(1-ethyl-3,5-dimethylpyrazol-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 99567350
(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,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-phenylthiophen-2-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124906888
(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
(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
(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
(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
3-hydroxy-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 2879384

Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,10R,13S,14S,16E)-16-[(3,5-dimethyl-1-phenylpyrazol-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?
The IUPAC name of (3R,8R,9S,10R,13S,14S,16E)-16-[(3,5-dimethyl-1-phenylpyrazol-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 99572834) is (3R,8R,9S,10R,13S,14S,16E)-16-[(3,5-dimethyl-1-phenylpyrazol-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.
What is the SMILES notation for (3R,8R,9S,10R,13S,14S,16E)-16-[(3,5-dimethyl-1-phenylpyrazol-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?
The canonical SMILES for (3R,8R,9S,10R,13S,14S,16E)-16-[(3,5-dimethyl-1-phenylpyrazol-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 is Cc1nn(-c2ccccc2)c(C)c1/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 (3R,8R,9S,10R,13S,14S,16E)-16-[(3,5-dimethyl-1-phenylpyrazol-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?
The InChIKey is QCXNNNINRUAKEF-PEKKHVCLSA-N. The full InChI is InChI=1S/C31H38N2O2/c1-19-26(20(2)33(32-19)23-8-6-5-7-9-23)16-21-17-28-25-11-10-22-18-24(34)12-14-30(22,3)27(25)13-15-31(28,4)29(21)35/h5-10,16,24-25,27-28,34H,11-15,17-18H2,1-4H3/b21-16+/t24-,25-,27+,28+,30+,31+/m1/s1.
What are the key properties of (3R,8R,9S,10R,13S,14S,16E)-16-[(3,5-dimethyl-1-phenylpyrazol-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?
(3R,8R,9S,10R,13S,14S,16E)-16-[(3,5-dimethyl-1-phenylpyrazol-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 has a molecular weight of 470.66 g/mol, XLogP of 6.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9S,10R,13S,14S,16E)-16-[(3,5-dimethyl-1-phenylpyrazol-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 is sourced from PubChem (CID 99572834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).