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

C31H36O3 — CID 10813699

IUPAC(3Z)-3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]-5-methyl-1-benzofuran-2-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(/C=C5\C(=O)Oc6ccc(C)cc65)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H36O3/c1-18-5-10-28-23(15-18)24(29(33)34-28)17-20-11-13-30(3)21(16-20)6-7-22-26-9-8-25(19(2)32)31(26,4)14-12-27(22)30/h5-6,10,15-17,22,25-27H,7-9,11-14H2,1-4H3/b24-17-/t22-,25+,26-,27-,30-,31+/m0/s1
InChIKeyBXVPIGGASXIXCF-ZFPUEJKYSA-N
MW456.63 g/mol
LogP7.00
Rot. Bonds2

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

(3Z)-3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]-5-methyl-1-benzofuran-2-one (PubChem CID 10813699) has the molecular formula C31H36O3 and a molecular weight of 456.63 g/mol. Its IUPAC name is (3Z)-3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]-5-methyl-1-benzofuran-2-one.

Molecular Properties

Compound Name(3Z)-3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]-5-methyl-1-benzofuran-2-one
PubChem CID10813699
Molecular FormulaC31H36O3
Molecular Weight456.63 g/mol
Exact Mass456.27
IUPAC Name(3Z)-3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]-5-methyl-1-benzofuran-2-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(/C=C5\C(=O)Oc6ccc(C)cc65)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H36O3/c1-18-5-10-28-23(15-18)24(29(33)34-28)17-20-11-13-30(3)21(16-20)6-7-22-26-9-8-25(19(2)32)31(26,4)14-12-27(22)30/h5-6,10,15-17,22,25-27H,7-9,11-14H2,1-4H3/b24-17-/t22-,25+,26-,27-,30-,31+/m0/s1
InChIKeyBXVPIGGASXIXCF-ZFPUEJKYSA-N
XLogP7.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

[(8S,9S,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90472907
1-[(E)-2-[(8S,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]ethenyl]pyrrolidin-2-one
CID 11090831
(1S,2R,11S,12S,15S,16S)-15-acetyl-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-one
CID 53319594
1-(10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 541030
1-[(3S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819576
1-[(10R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819580
1-[(3R,8R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10686918
1-[(3R,8R,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162915821
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 578951
1-[(3S,8S,9S,10R,13S,14R,17R)-3-(dimethylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162909091
actinium;1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 20593833
1-[(3S,8S,9S,10R,13S,14R,17R)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162958158

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]-5-methyl-1-benzofuran-2-one?
The IUPAC name of (3Z)-3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]-5-methyl-1-benzofuran-2-one (CID 10813699) is (3Z)-3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]-5-methyl-1-benzofuran-2-one.
What is the SMILES notation for (3Z)-3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]-5-methyl-1-benzofuran-2-one?
The canonical SMILES for (3Z)-3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]-5-methyl-1-benzofuran-2-one is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(/C=C5\C(=O)Oc6ccc(C)cc65)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3Z)-3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]-5-methyl-1-benzofuran-2-one?
The InChIKey is BXVPIGGASXIXCF-ZFPUEJKYSA-N. The full InChI is InChI=1S/C31H36O3/c1-18-5-10-28-23(15-18)24(29(33)34-28)17-20-11-13-30(3)21(16-20)6-7-22-26-9-8-25(19(2)32)31(26,4)14-12-27(22)30/h5-6,10,15-17,22,25-27H,7-9,11-14H2,1-4H3/b24-17-/t22-,25+,26-,27-,30-,31+/m0/s1.
What are the key properties of (3Z)-3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]-5-methyl-1-benzofuran-2-one?
(3Z)-3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]-5-methyl-1-benzofuran-2-one has a molecular weight of 456.63 g/mol, XLogP of 7.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]-5-methyl-1-benzofuran-2-one is sourced from PubChem (CID 10813699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).