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

C31H50O5 — CID 163582489

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

4-[(3R,12S)-12-hydroxy-10,13-dimethyl-3-(1,2,2-trimethylcyclopropanecarbonyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 163582489) has the molecular formula C31H50O5 and a molecular weight of 502.74 g/mol. Its IUPAC name is 4-[(3R,12S)-12-hydroxy-10,13-dimethyl-3-(1,2,2-trimethylcyclopropanecarbonyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

• Compound Name: 4-[(3R,12S)-12-hydroxy-10,13-dimethyl-3-(1,2,2-trimethylcyclopropanecarbonyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• PubChem CID: 163582489
• Molecular Formula: C31H50O5
• Molecular Weight: 502.74 g/mol
• Exact Mass: 502.37
• IUPAC Name: 4-[(3R,12S)-12-hydroxy-10,13-dimethyl-3-(1,2,2-trimethylcyclopropanecarbonyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES: CC(CCC(=O)O)C1CCC2C3CCC4C[C@H](OC(=O)C5(C)CC5(C)C)CCC4(C)C3C[C@H](O)C12C
• InChI: InChI=1S/C31H50O5/c1-18(7-12-26(33)34)22-10-11-23-21-9-8-19-15-20(36-27(35)30(5)17-28(30,2)3)13-14-29(19,4)24(21)16-25(32)31(22,23)6/h18-25,32H,7-17H2,1-6H3,(H,33,34)/t18?,19?,20-,21?,22?,23?,24?,25+,29?,30?,31?/m1/s1
• InChIKey: GISFRICKAPEMHU-LYYNJXSKSA-N
• XLogP: 6.47
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.74
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[(3R,12S)-12-hydroxy-10,13-dimethyl-3-(1,2,2-trimethylcyclopropanecarbonyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 163582489) is 4-[(3R,12S)-12-hydroxy-10,13-dimethyl-3-(1,2,2-trimethylcyclopropanecarbonyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

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

The canonical SMILES for 4-[(3R,12S)-12-hydroxy-10,13-dimethyl-3-(1,2,2-trimethylcyclopropanecarbonyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is CC(CCC(=O)O)C1CCC2C3CCC4C[C@H](OC(=O)C5(C)CC5(C)C)CCC4(C)C3C[C@H](O)C12C.

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

The InChIKey is GISFRICKAPEMHU-LYYNJXSKSA-N. The full InChI is InChI=1S/C31H50O5/c1-18(7-12-26(33)34)22-10-11-23-21-9-8-19-15-20(36-27(35)30(5)17-28(30,2)3)13-14-29(19,4)24(21)16-25(32)31(22,23)6/h18-25,32H,7-17H2,1-6H3,(H,33,34)/t18?,19?,20-,21?,22?,23?,24?,25+,29?,30?,31?/m1/s1.

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

4-[(3R,12S)-12-hydroxy-10,13-dimethyl-3-(1,2,2-trimethylcyclopropanecarbonyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 502.74 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,12S)-12-hydroxy-10,13-dimethyl-3-(1,2,2-trimethylcyclopropanecarbonyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 163582489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).