(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(3-methyl-1-oxo-3-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

C31H40O3 — CID 174340418

IUPAC(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(3-methyl-1-oxo-3-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCC(C)(c1ccccc1)C(C=O)C1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H40O3/c1-29(2,21-8-6-5-7-9-21)27(19-32)26-13-12-24-23-11-10-22-18-20(28(33)34)14-16-30(22,3)25(23)15-17-31(24,26)4/h5-10,18-19,23-27H,11-17H2,1-4H3,(H,33,34)/t23-,24-,25-,26?,27?,30-,31-/m0/s1
InChIKeyWEEYLFPACZXOHN-HUAQCJCISA-N
MW460.66 g/mol
LogP6.98
Rot. Bonds5

About (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(3-methyl-1-oxo-3-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(3-methyl-1-oxo-3-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 174340418) has the molecular formula C31H40O3 and a molecular weight of 460.66 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(3-methyl-1-oxo-3-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(3-methyl-1-oxo-3-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
PubChem CID174340418
Molecular FormulaC31H40O3
Molecular Weight460.66 g/mol
Exact Mass460.30
IUPAC Name(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(3-methyl-1-oxo-3-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCC(C)(c1ccccc1)C(C=O)C1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H40O3/c1-29(2,21-8-6-5-7-9-21)27(19-32)26-13-12-24-23-11-10-22-18-20(28(33)34)14-16-30(22,3)25(23)15-17-31(24,26)4/h5-10,18-19,23-27H,11-17H2,1-4H3,(H,33,34)/t23-,24-,25-,26?,27?,30-,31-/m0/s1
InChIKeyWEEYLFPACZXOHN-HUAQCJCISA-N
XLogP6.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(3-methyl-1-oxo-3-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid with MolForge

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Related Compounds

(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 54064045
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 15380258
(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67926883
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1,1,1-trifluoro-2-phenylpropan-2-yl)carbamoyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67744642
(17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 122130323
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2,2,2-trifluoro-1-phenylethyl)carbamoyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67744646
(10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 147162870
(8S,9S,10R,13S,14S)-17-[2-(4-fluorophenyl)propan-2-ylcarbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 54484329
(8S,9S,10R,13S,14S,17S)-17-[2-(4-fluorophenyl)propan-2-ylcarbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 54484328
(8S,9S,10R,13S,14S,17S)-17-[2-[4-(dimethylamino)phenyl]propan-2-ylcarbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 22862416
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trifluoroethylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67744640
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(4,4,4-trifluoro-3-hydroxybutan-2-yl)carbamoyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67802686

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(3-methyl-1-oxo-3-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The IUPAC name of (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(3-methyl-1-oxo-3-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (CID 174340418) is (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(3-methyl-1-oxo-3-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid.
What is the SMILES notation for (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(3-methyl-1-oxo-3-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The canonical SMILES for (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(3-methyl-1-oxo-3-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is CC(C)(c1ccccc1)C(C=O)C1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(3-methyl-1-oxo-3-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The InChIKey is WEEYLFPACZXOHN-HUAQCJCISA-N. The full InChI is InChI=1S/C31H40O3/c1-29(2,21-8-6-5-7-9-21)27(19-32)26-13-12-24-23-11-10-22-18-20(28(33)34)14-16-30(22,3)25(23)15-17-31(24,26)4/h5-10,18-19,23-27H,11-17H2,1-4H3,(H,33,34)/t23-,24-,25-,26?,27?,30-,31-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(3-methyl-1-oxo-3-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(3-methyl-1-oxo-3-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 460.66 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-10,13-dimethyl-17-(3-methyl-1-oxo-3-phenylbutan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 174340418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).