3-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoic acid

C22H34O2 — CID 70625187

About 3-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoic acid

3-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoic acid (PubChem CID 70625187) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 3-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoic acid
• PubChem CID: 70625187
• Molecular Formula: C22H34O2
• Molecular Weight: 330.51 g/mol
• Exact Mass: 330.26
• IUPAC Name: 3-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoic acid
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@@]43C)[C@@H]1CC[C@H]2C=CC(=O)O
• InChI: InChI=1S/C22H34O2/c1-21-13-4-3-5-15(21)6-9-17-18-10-7-16(8-11-20(23)24)22(18,2)14-12-19(17)21/h8,11,15-19H,3-7,9-10,12-14H2,1-2H3,(H,23,24)/t15?,16-,17-,18-,19-,21-,22+/m0/s1
• InChIKey: VXHHHLMUQDSIJU-SJCYBOFSSA-N
• XLogP: 5.68
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	330.51
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoic acid?

The IUPAC name of 3-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoic acid (CID 70625187) is 3-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoic acid.

What is the SMILES notation for 3-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoic acid?

The canonical SMILES for 3-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoic acid is C[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@@]43C)[C@@H]1CC[C@H]2C=CC(=O)O.

What is the InChIKey of 3-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoic acid?

The InChIKey is VXHHHLMUQDSIJU-SJCYBOFSSA-N. The full InChI is InChI=1S/C22H34O2/c1-21-13-4-3-5-15(21)6-9-17-18-10-7-16(8-11-20(23)24)22(18,2)14-12-19(17)21/h8,11,15-19H,3-7,9-10,12-14H2,1-2H3,(H,23,24)/t15?,16-,17-,18-,19-,21-,22+/m0/s1.

What are the key properties of 3-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoic acid?

3-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoic acid has a molecular weight of 330.51 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoic acid is sourced from PubChem (CID 70625187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).