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

C31H42O4 — CID 125031968

IUPAC(2Z,5S,8S,9R,10S,13R,14R,17S)-2-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCOc1ccc(/C=C2/C[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@@H]4CC[C@@H]3C3(C)OCCO3)CC2=O)cc1
InChIInChI=1S/C31H42O4/c1-29-14-13-26-24(25(29)11-12-28(29)31(3)34-15-16-35-31)10-7-22-18-27(32)21(19-30(22,26)2)17-20-5-8-23(33-4)9-6-20/h5-6,8-9,17,22,24-26,28H,7,10-16,18-19H2,1-4H3/b21-17-/t22-,24+,25+,26+,28-,29+,30-/m0/s1
InChIKeyUALRZZHYUMYBIP-LJWGSOLSSA-N
MW478.67 g/mol
LogP6.68
Rot. Bonds3

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

(2Z,5S,8S,9R,10S,13R,14R,17S)-2-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 125031968) has the molecular formula C31H42O4 and a molecular weight of 478.67 g/mol. Its IUPAC name is (2Z,5S,8S,9R,10S,13R,14R,17S)-2-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(2Z,5S,8S,9R,10S,13R,14R,17S)-2-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID125031968
Molecular FormulaC31H42O4
Molecular Weight478.67 g/mol
Exact Mass478.31
IUPAC Name(2Z,5S,8S,9R,10S,13R,14R,17S)-2-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCOc1ccc(/C=C2/C[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@@H]4CC[C@@H]3C3(C)OCCO3)CC2=O)cc1
InChIInChI=1S/C31H42O4/c1-29-14-13-26-24(25(29)11-12-28(29)31(3)34-15-16-35-31)10-7-22-18-27(32)21(19-30(22,26)2)17-20-5-8-23(33-4)9-6-20/h5-6,8-9,17,22,24-26,28H,7,10-16,18-19H2,1-4H3/b21-17-/t22-,24+,25+,26+,28-,29+,30-/m0/s1
InChIKeyUALRZZHYUMYBIP-LJWGSOLSSA-N
XLogP6.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(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
2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4119150
(2Z,5R)-2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 45043804
(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
(2E,10S,13R,17R)-2-benzylidene-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 134836667
(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
2-[(9S,10S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane
CID 142116104
(2Z)-17-hydroxy-2-(methoxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91701109
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-[(E)-2-phenylethenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 22856060
(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 99566094
(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59976941

Frequently Asked Questions

What is the IUPAC name of (2Z,5S,8S,9R,10S,13R,14R,17S)-2-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (2Z,5S,8S,9R,10S,13R,14R,17S)-2-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 125031968) is (2Z,5S,8S,9R,10S,13R,14R,17S)-2-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (2Z,5S,8S,9R,10S,13R,14R,17S)-2-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (2Z,5S,8S,9R,10S,13R,14R,17S)-2-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is COc1ccc(/C=C2/C[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@@H]4CC[C@@H]3C3(C)OCCO3)CC2=O)cc1.
What is the InChIKey of (2Z,5S,8S,9R,10S,13R,14R,17S)-2-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is UALRZZHYUMYBIP-LJWGSOLSSA-N. The full InChI is InChI=1S/C31H42O4/c1-29-14-13-26-24(25(29)11-12-28(29)31(3)34-15-16-35-31)10-7-22-18-27(32)21(19-30(22,26)2)17-20-5-8-23(33-4)9-6-20/h5-6,8-9,17,22,24-26,28H,7,10-16,18-19H2,1-4H3/b21-17-/t22-,24+,25+,26+,28-,29+,30-/m0/s1.
What are the key properties of (2Z,5S,8S,9R,10S,13R,14R,17S)-2-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(2Z,5S,8S,9R,10S,13R,14R,17S)-2-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 478.67 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5S,8S,9R,10S,13R,14R,17S)-2-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 125031968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).