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

C32H45NO6 — CID 59920013

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

2-[[(3S,5R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]benzoic acid (PubChem CID 59920013) has the molecular formula C32H45NO6 and a molecular weight of 539.71 g/mol. Its IUPAC name is 2-[[(3S,5R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(3S,5R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]benzoic acid
• PubChem CID: 59920013
• Molecular Formula: C32H45NO6
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.32
• IUPAC Name: 2-[[(3S,5R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]benzoic acid
• SMILES: CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4C[C@@H](NC(=O)c5ccccc5C(=O)O)CC[C@]4(C)C3C[C@H](O)[C@@]21C
• InChI: InChI=1S/C32H45NO6/c1-18(8-13-28(35)36)24-11-12-25-23-10-9-19-16-20(33-29(37)21-6-4-5-7-22(21)30(38)39)14-15-31(19,2)26(23)17-27(34)32(24,25)3/h4-7,18-20,23-27,34H,8-17H2,1-3H3,(H,33,37)(H,35,36)(H,38,39)/t18?,19-,20+,23?,24-,25?,26?,27+,31+,32-/m1/s1
• InChIKey: SKUXQVMUYQZFJO-PUSHPREASA-N
• XLogP: 5.61
• TPSA: 123.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[[(3S,5R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]benzoic acid (CID 59920013) is 2-[[(3S,5R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]benzoic acid.

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

The canonical SMILES for 2-[[(3S,5R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]benzoic acid is CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4C[C@@H](NC(=O)c5ccccc5C(=O)O)CC[C@]4(C)C3C[C@H](O)[C@@]21C.

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

The InChIKey is SKUXQVMUYQZFJO-PUSHPREASA-N. The full InChI is InChI=1S/C32H45NO6/c1-18(8-13-28(35)36)24-11-12-25-23-10-9-19-16-20(33-29(37)21-6-4-5-7-22(21)30(38)39)14-15-31(19,2)26(23)17-27(34)32(24,25)3/h4-7,18-20,23-27,34H,8-17H2,1-3H3,(H,33,37)(H,35,36)(H,38,39)/t18?,19-,20+,23?,24-,25?,26?,27+,31+,32-/m1/s1.

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

2-[[(3S,5R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]benzoic acid has a molecular weight of 539.71 g/mol, XLogP of 5.61, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,5R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 59920013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).