(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(2-but-2-ynoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C32H36O4 — CID 91106162

IUPAC(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(2-but-2-ynoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC#CCOCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@]12C
InChIInChI=1S/C32H36O4/c1-4-5-16-36-19-30(35)29-15-14-28-26-12-10-23-17-24(34)11-13-25(23)31(26)27(18-32(28,29)3)22-8-6-21(7-9-22)20(2)33/h6-9,17,26-29H,10-16,18-19H2,1-3H3/t26-,27+,28-,29+,32-/m0/s1
InChIKeyZSSHLTYWXHBKGW-WRZYSUBXSA-N
MW484.64 g/mol
LogP6.01
Rot. Bonds6

About (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(2-but-2-ynoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(2-but-2-ynoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 91106162) has the molecular formula C32H36O4 and a molecular weight of 484.64 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(2-but-2-ynoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(2-but-2-ynoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID91106162
Molecular FormulaC32H36O4
Molecular Weight484.64 g/mol
Exact Mass484.26
IUPAC Name(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(2-but-2-ynoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC#CCOCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@]12C
InChIInChI=1S/C32H36O4/c1-4-5-16-36-19-30(35)29-15-14-28-26-12-10-23-17-24(34)11-13-25(23)31(26)27(18-32(28,29)3)22-8-6-21(7-9-22)20(2)33/h6-9,17,26-29H,10-16,18-19H2,1-3H3/t26-,27+,28-,29+,32-/m0/s1
InChIKeyZSSHLTYWXHBKGW-WRZYSUBXSA-N
XLogP6.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-[2-(4-hydroxybut-2-ynoxy)acetyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91231226
2-but-2-ynoxy-1-[(8S,11R,13S,14S,17S)-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 91391448
(13S,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 146156337
(1S,2S,4S,7S,9R)-9-(4-acetylphenyl)-6-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one
CID 67625598
17-acetyl-11-[4-(furan-3-yl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane
CID 145095732
17-hydroxy-13-methyl-11-[4-(methylamino)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne
CID 145078787
5-[4-(17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methylanilino]pentanal
CID 176554429
(8S,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54073976
(8S,11R,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 46783213
11-(4-tert-butylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 145342489
(8S,11R,13S,14S,17R)-11-(4-acetylphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;methane
CID 158784137
(8S,11R,13S,14S,17R)-11-(4-acetylphenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57268659

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(2-but-2-ynoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(2-but-2-ynoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 91106162) is (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(2-but-2-ynoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(2-but-2-ynoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(2-but-2-ynoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC#CCOCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@]12C.
What is the InChIKey of (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(2-but-2-ynoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is ZSSHLTYWXHBKGW-WRZYSUBXSA-N. The full InChI is InChI=1S/C32H36O4/c1-4-5-16-36-19-30(35)29-15-14-28-26-12-10-23-17-24(34)11-13-25(23)31(26)27(18-32(28,29)3)22-8-6-21(7-9-22)20(2)33/h6-9,17,26-29H,10-16,18-19H2,1-3H3/t26-,27+,28-,29+,32-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(2-but-2-ynoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(2-but-2-ynoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 484.64 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(2-but-2-ynoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 91106162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).