3-[(10R,13S)-10,13-dimethyl-17-methylidene-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]propanoic acid

C23H32O3 — CID 142417137

About 3-[(10R,13S)-10,13-dimethyl-17-methylidene-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]propanoic acid

3-[(10R,13S)-10,13-dimethyl-17-methylidene-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]propanoic acid (PubChem CID 142417137) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is 3-[(10R,13S)-10,13-dimethyl-17-methylidene-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(10R,13S)-10,13-dimethyl-17-methylidene-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]propanoic acid
• PubChem CID: 142417137
• Molecular Formula: C23H32O3
• Molecular Weight: 356.51 g/mol
• Exact Mass: 356.24
• IUPAC Name: 3-[(10R,13S)-10,13-dimethyl-17-methylidene-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]propanoic acid
• SMILES: C=C1CCC2C3C(CCC(=O)O)CC4=CC(=O)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C23H32O3/c1-14-4-6-18-21-15(5-7-20(25)26)12-16-13-17(24)8-10-23(16,3)19(21)9-11-22(14,18)2/h13,15,18-19,21H,1,4-12H2,2-3H3,(H,25,26)/t15?,18?,19?,21?,22-,23+/m1/s1
• InChIKey: FQXAQWSRSNLLMZ-JLFHPOCUSA-N
• XLogP: 5.17
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.51
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(10R,13S)-10,13-dimethyl-17-methylidene-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]propanoic acid?

The IUPAC name of 3-[(10R,13S)-10,13-dimethyl-17-methylidene-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]propanoic acid (CID 142417137) is 3-[(10R,13S)-10,13-dimethyl-17-methylidene-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]propanoic acid.

What is the SMILES notation for 3-[(10R,13S)-10,13-dimethyl-17-methylidene-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]propanoic acid?

The canonical SMILES for 3-[(10R,13S)-10,13-dimethyl-17-methylidene-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]propanoic acid is C=C1CCC2C3C(CCC(=O)O)CC4=CC(=O)CC[C@]4(C)C3CC[C@]12C.

What is the InChIKey of 3-[(10R,13S)-10,13-dimethyl-17-methylidene-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]propanoic acid?

The InChIKey is FQXAQWSRSNLLMZ-JLFHPOCUSA-N. The full InChI is InChI=1S/C23H32O3/c1-14-4-6-18-21-15(5-7-20(25)26)12-16-13-17(24)8-10-23(16,3)19(21)9-11-22(14,18)2/h13,15,18-19,21H,1,4-12H2,2-3H3,(H,25,26)/t15?,18?,19?,21?,22-,23+/m1/s1.

What are the key properties of 3-[(10R,13S)-10,13-dimethyl-17-methylidene-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]propanoic acid?

3-[(10R,13S)-10,13-dimethyl-17-methylidene-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]propanoic acid has a molecular weight of 356.51 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(10R,13S)-10,13-dimethyl-17-methylidene-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]propanoic acid is sourced from PubChem (CID 142417137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).