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

C30H35NO3 — CID 91134760

IUPAC(8S,11R,13S,14S,17S)-17-acetyl-11-(4-aminophenyl)-6-(4-hydroxybut-2-ynyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC(CC#CCO)C4=CC(=O)CCC4=C3[C@@H](c3ccc(N)cc3)C[C@]12C
InChIInChI=1S/C30H35NO3/c1-18(33)27-12-13-28-25-15-20(5-3-4-14-32)24-16-22(34)10-11-23(24)29(25)26(17-30(27,28)2)19-6-8-21(31)9-7-19/h6-9,16,20,25-28,32H,5,10-15,17,31H2,1-2H3/t20?,25-,26+,27+,28-,30+/m0/s1
InChIKeyZAHDZAIBCBRTEW-BIMLCAQOSA-N
MW457.61 g/mol
LogP4.99
Rot. Bonds3

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

(8S,11R,13S,14S,17S)-17-acetyl-11-(4-aminophenyl)-6-(4-hydroxybut-2-ynyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 91134760) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-17-acetyl-11-(4-aminophenyl)-6-(4-hydroxybut-2-ynyl)-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)-17-acetyl-11-(4-aminophenyl)-6-(4-hydroxybut-2-ynyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID91134760
Molecular FormulaC30H35NO3
Molecular Weight457.61 g/mol
Exact Mass457.26
IUPAC Name(8S,11R,13S,14S,17S)-17-acetyl-11-(4-aminophenyl)-6-(4-hydroxybut-2-ynyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC(CC#CCO)C4=CC(=O)CCC4=C3[C@@H](c3ccc(N)cc3)C[C@]12C
InChIInChI=1S/C30H35NO3/c1-18(33)27-12-13-28-25-15-20(5-3-4-14-32)24-16-22(34)10-11-23(24)29(25)26(17-30(27,28)2)19-6-8-21(31)9-7-19/h6-9,16,20,25-28,32H,5,10-15,17,31H2,1-2H3/t20?,25-,26+,27+,28-,30+/m0/s1
InChIKeyZAHDZAIBCBRTEW-BIMLCAQOSA-N
XLogP4.99
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,11R,13S,14S,17S)-17-acetyl-11-(4-aminophenyl)-6-(4-hydroxybut-2-ynyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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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
1-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-nitroso-6-(4,4,4-trifluorobut-2-ynyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 91522576
(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
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,11R,13S,14S,17R)-17-acetyl-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 177251221
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
[2-[(8S,13S,14S,17S)-6-fluoro-17-(3-hydroxyprop-1-ynyl)-13-methyl-3-oxo-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 90950195
2-[(8S,11R,13S,14S,17R)-11-(4-aminophenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 163199020
17-acetyl-11-(4-aminophenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 85448960
1-bromobutane;11-[4-[7-hydroxyheptyl(methyl)amino]phenyl]-13-methyl-17-prop-1-en-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;propane
CID 176554675
(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

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-17-acetyl-11-(4-aminophenyl)-6-(4-hydroxybut-2-ynyl)-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)-17-acetyl-11-(4-aminophenyl)-6-(4-hydroxybut-2-ynyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 91134760) is (8S,11R,13S,14S,17S)-17-acetyl-11-(4-aminophenyl)-6-(4-hydroxybut-2-ynyl)-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)-17-acetyl-11-(4-aminophenyl)-6-(4-hydroxybut-2-ynyl)-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)-17-acetyl-11-(4-aminophenyl)-6-(4-hydroxybut-2-ynyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC(CC#CCO)C4=CC(=O)CCC4=C3[C@@H](c3ccc(N)cc3)C[C@]12C.
What is the InChIKey of (8S,11R,13S,14S,17S)-17-acetyl-11-(4-aminophenyl)-6-(4-hydroxybut-2-ynyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is ZAHDZAIBCBRTEW-BIMLCAQOSA-N. The full InChI is InChI=1S/C30H35NO3/c1-18(33)27-12-13-28-25-15-20(5-3-4-14-32)24-16-22(34)10-11-23(24)29(25)26(17-30(27,28)2)19-6-8-21(31)9-7-19/h6-9,16,20,25-28,32H,5,10-15,17,31H2,1-2H3/t20?,25-,26+,27+,28-,30+/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-17-acetyl-11-(4-aminophenyl)-6-(4-hydroxybut-2-ynyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-17-acetyl-11-(4-aminophenyl)-6-(4-hydroxybut-2-ynyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 457.61 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-17-acetyl-11-(4-aminophenyl)-6-(4-hydroxybut-2-ynyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 91134760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).