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

C34H48O6 — CID 51351484

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

(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[3-(carboxymethyl)phenyl]acetyl]oxy-10,13-dimethyl-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 51351484) has the molecular formula C34H48O6 and a molecular weight of 552.75 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[3-(carboxymethyl)phenyl]acetyl]oxy-10,13-dimethyl-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: (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[3-(carboxymethyl)phenyl]acetyl]oxy-10,13-dimethyl-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: 51351484
• Molecular Formula: C34H48O6
• Molecular Weight: 552.75 g/mol
• Exact Mass: 552.35
• IUPAC Name: (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[3-(carboxymethyl)phenyl]acetyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)Cc5cccc(CC(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C34H48O6/c1-21(7-12-30(35)36)27-10-11-28-26-9-8-24-20-25(13-15-33(24,2)29(26)14-16-34(27,28)3)40-32(39)19-23-6-4-5-22(17-23)18-31(37)38/h4-6,17,21,24-29H,7-16,18-20H2,1-3H3,(H,35,36)(H,37,38)/t21-,24-,25-,26+,27-,28+,29+,33+,34-/m1/s1
• InChIKey: LXOMAWWOIRQPNS-UQKKKMOBSA-N
• XLogP: 6.93
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.75
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[3-(carboxymethyl)phenyl]acetyl]oxy-10,13-dimethyl-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 (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[3-(carboxymethyl)phenyl]acetyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 51351484) is (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[3-(carboxymethyl)phenyl]acetyl]oxy-10,13-dimethyl-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 (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[3-(carboxymethyl)phenyl]acetyl]oxy-10,13-dimethyl-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 (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[3-(carboxymethyl)phenyl]acetyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)Cc5cccc(CC(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[3-(carboxymethyl)phenyl]acetyl]oxy-10,13-dimethyl-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 LXOMAWWOIRQPNS-UQKKKMOBSA-N. The full InChI is InChI=1S/C34H48O6/c1-21(7-12-30(35)36)27-10-11-28-26-9-8-24-20-25(13-15-33(24,2)29(26)14-16-34(27,28)3)40-32(39)19-23-6-4-5-22(17-23)18-31(37)38/h4-6,17,21,24-29H,7-16,18-20H2,1-3H3,(H,35,36)(H,37,38)/t21-,24-,25-,26+,27-,28+,29+,33+,34-/m1/s1.

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

(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[3-(carboxymethyl)phenyl]acetyl]oxy-10,13-dimethyl-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 552.75 g/mol, XLogP of 6.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-[3-(carboxymethyl)phenyl]acetyl]oxy-10,13-dimethyl-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 51351484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).