(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

C27H34O2 — CID 177411560

IUPAC(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
SMILESCc1ccc(/C=C2/C[C@H]3[C@@H]4CC=C5CC(O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1
InChIInChI=1S/C27H34O2/c1-17-4-6-18(7-5-17)14-19-15-24-22-9-8-20-16-21(28)10-12-26(20,2)23(22)11-13-27(24,3)25(19)29/h4-8,14,21-24,28H,9-13,15-16H2,1-3H3/b19-14-/t21?,22-,23+,24+,26+,27+/m1/s1
InChIKeyYMSNYXZYNBOINX-FBUOFLGZSA-N
MW390.57 g/mol
LogP5.88
Rot. Bonds1

About (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

(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 (PubChem CID 177411560) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177411560
Molecular FormulaC27H34O2
Molecular Weight390.57 g/mol
Exact Mass390.26
IUPAC Name(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
SMILESCc1ccc(/C=C2/C[C@H]3[C@@H]4CC=C5CC(O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1
InChIInChI=1S/C27H34O2/c1-17-4-6-18(7-5-17)14-19-15-24-22-9-8-20-16-21(28)10-12-26(20,2)23(22)11-13-27(24,3)25(19)29/h4-8,14,21-24,28H,9-13,15-16H2,1-3H3/b19-14-/t21?,22-,23+,24+,26+,27+/m1/s1
InChIKeyYMSNYXZYNBOINX-FBUOFLGZSA-N
XLogP5.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,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)-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
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
(3S,8R,9S,10S,13R,14R,16E)-16-[[4-(dimethylamino)phenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11903252
(3S,8S,9R,10R,13R,14R,16Z)-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 124900335
(3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-[[4-(trifluoromethyl)phenyl]methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124897855
3-hydroxy-10,13-dimethyl-16-[[4-(trifluoromethoxy)phenyl]methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 4775191
(3S,8S,9R,10R,13S,14R,16E)-16-[[4-(difluoromethoxy)phenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124764213
(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
(3S,10R,13S,16E)-16-[[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 171390897

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(/C=C2/C[C@H]3[C@@H]4CC=C5CC(O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1.
What is the InChIKey of (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?
The InChIKey is YMSNYXZYNBOINX-FBUOFLGZSA-N. The full InChI is InChI=1S/C27H34O2/c1-17-4-6-18(7-5-17)14-19-15-24-22-9-8-20-16-21(28)10-12-26(20,2)23(22)11-13-27(24,3)25(19)29/h4-8,14,21-24,28H,9-13,15-16H2,1-3H3/b19-14-/t21?,22-,23+,24+,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.57 g/mol, XLogP of 5.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177411560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).