(5S,8R,9S,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C27H36O2 — CID 51426752

IUPAC(5S,8R,9S,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCOc1ccc(/C=C2\C[C@@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1
InChIInChI=1S/C27H36O2/c1-26-14-5-4-6-20(26)9-12-22-23(26)13-15-27(2)24(22)17-19(25(27)28)16-18-7-10-21(29-3)11-8-18/h7-8,10-11,16,20,22-24H,4-6,9,12-15,17H2,1-3H3/b19-16+/t20-,22+,23-,24+,26-,27-/m0/s1
InChIKeyLJUDTXPEYPVAHO-AJXUVJAKSA-N
MW392.58 g/mol
LogP6.69
Rot. Bonds2

About (5S,8R,9S,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(5S,8R,9S,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 51426752) has the molecular formula C27H36O2 and a molecular weight of 392.58 g/mol. Its IUPAC name is (5S,8R,9S,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(5S,8R,9S,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID51426752
Molecular FormulaC27H36O2
Molecular Weight392.58 g/mol
Exact Mass392.27
IUPAC Name(5S,8R,9S,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCOc1ccc(/C=C2\C[C@@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1
InChIInChI=1S/C27H36O2/c1-26-14-5-4-6-20(26)9-12-22-23(26)13-15-27(2)24(22)17-19(25(27)28)16-18-7-10-21(29-3)11-8-18/h7-8,10-11,16,20,22-24H,4-6,9,12-15,17H2,1-3H3/b19-16+/t20-,22+,23-,24+,26-,27-/m0/s1
InChIKeyLJUDTXPEYPVAHO-AJXUVJAKSA-N
XLogP6.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5S,8R,9S,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(5R,8S,9R,10S,13S,14R,16Z)-16-[(4-ethoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124903344
(5R,8S,9R,10S,13S,14S,16E)-16-[(4-bromophenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124897207
(8R,10S,13S)-16-benzylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 71964066
(3S,5S,8S,9R,10S,13S,14R,16Z)-3-hydroxy-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124897220
(3S,5S,8R,9S,10S,13S,14S,16Z)-3-hydroxy-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 171352913
(5S,8S,9R,10S,13R,14R,16E)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124898874
(5R,8S,9R,10R,13S,14R,16E)-10,13-dimethyl-16-[[4-(trifluoromethyl)phenyl]methylidene]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124916470
4-[[(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl]-N-hydroxybenzeneamine oxide
CID 163146580
(5S,8R,9S,10S,13S,14S,16E)-16-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99567328
(5S,8R,9S,10S,13R,14R,16E)-10,13-dimethyl-16-(1H-pyrrol-2-ylmethylidene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11895966
(5R,8S,9R,10S,13S,14R,16E)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11891900
(5R,8R,9S,10S,13S,14S,16E,17R)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99567164

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (5S,8R,9S,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 51426752) is (5S,8R,9S,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (5S,8R,9S,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (5S,8R,9S,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is COc1ccc(/C=C2\C[C@@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1.
What is the InChIKey of (5S,8R,9S,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is LJUDTXPEYPVAHO-AJXUVJAKSA-N. The full InChI is InChI=1S/C27H36O2/c1-26-14-5-4-6-20(26)9-12-22-23(26)13-15-27(2)24(22)17-19(25(27)28)16-18-7-10-21(29-3)11-8-18/h7-8,10-11,16,20,22-24H,4-6,9,12-15,17H2,1-3H3/b19-16+/t20-,22+,23-,24+,26-,27-/m0/s1.
What are the key properties of (5S,8R,9S,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(5S,8R,9S,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 392.58 g/mol, XLogP of 6.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 51426752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).