(8S,9S,10R,13S,14S,17S)-17-[3-(4-methoxyphenyl)propanoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

C30H38O4 — CID 22873900

About (8S,9S,10R,13S,14S,17S)-17-[3-(4-methoxyphenyl)propanoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

(8S,9S,10R,13S,14S,17S)-17-[3-(4-methoxyphenyl)propanoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 22873900) has the molecular formula C30H38O4 and a molecular weight of 462.63 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-17-[3-(4-methoxyphenyl)propanoyl]-10,13-dimethyl-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,17S)-17-[3-(4-methoxyphenyl)propanoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
• PubChem CID: 22873900
• Molecular Formula: C30H38O4
• Molecular Weight: 462.63 g/mol
• Exact Mass: 462.28
• IUPAC Name: (8S,9S,10R,13S,14S,17S)-17-[3-(4-methoxyphenyl)propanoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
• SMILES: COc1ccc(CCC(=O)[C@H]2CC[C@H]3[C@@H]4CC=C5C=C(C(=O)O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
• InChI: InChI=1S/C30H38O4/c1-29-16-14-20(28(32)33)18-21(29)7-10-23-24-11-12-26(30(24,2)17-15-25(23)29)27(31)13-6-19-4-8-22(34-3)9-5-19/h4-5,7-9,18,23-26H,6,10-17H2,1-3H3,(H,32,33)/t23-,24-,25-,26+,29-,30-/m0/s1
• InChIKey: TVNJACDBTPBQTI-XLQNIAEWSA-N
• XLogP: 6.40
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.63
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-17-[3-(4-methoxyphenyl)propanoyl]-10,13-dimethyl-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,17S)-17-[3-(4-methoxyphenyl)propanoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (CID 22873900) is (8S,9S,10R,13S,14S,17S)-17-[3-(4-methoxyphenyl)propanoyl]-10,13-dimethyl-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,17S)-17-[3-(4-methoxyphenyl)propanoyl]-10,13-dimethyl-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,17S)-17-[3-(4-methoxyphenyl)propanoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is COc1ccc(CCC(=O)[C@H]2CC[C@H]3[C@@H]4CC=C5C=C(C(=O)O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.

What is the InChIKey of (8S,9S,10R,13S,14S,17S)-17-[3-(4-methoxyphenyl)propanoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?

The InChIKey is TVNJACDBTPBQTI-XLQNIAEWSA-N. The full InChI is InChI=1S/C30H38O4/c1-29-16-14-20(28(32)33)18-21(29)7-10-23-24-11-12-26(30(24,2)17-15-25(23)29)27(31)13-6-19-4-8-22(34-3)9-5-19/h4-5,7-9,18,23-26H,6,10-17H2,1-3H3,(H,32,33)/t23-,24-,25-,26+,29-,30-/m0/s1.

What are the key properties of (8S,9S,10R,13S,14S,17S)-17-[3-(4-methoxyphenyl)propanoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?

(8S,9S,10R,13S,14S,17S)-17-[3-(4-methoxyphenyl)propanoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 462.63 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S,17S)-17-[3-(4-methoxyphenyl)propanoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 22873900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).