(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(3S)-3-acetamido-3-carboxypropanoyl]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

C30H47NO7 — CID 155454183

About (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(3S)-3-acetamido-3-carboxypropanoyl]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-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(3S)-3-acetamido-3-carboxypropanoyl]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 155454183) has the molecular formula C30H47NO7 and a molecular weight of 533.71 g/mol. Its IUPAC name is (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(3S)-3-acetamido-3-carboxypropanoyl]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-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(3S)-3-acetamido-3-carboxypropanoyl]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: 155454183
• Molecular Formula: C30H47NO7
• Molecular Weight: 533.71 g/mol
• Exact Mass: 533.34
• IUPAC Name: (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(3S)-3-acetamido-3-carboxypropanoyl]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: CC(=O)N[C@@H](CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O
• InChI: InChI=1S/C30H47NO7/c1-17(5-10-26(33)34)22-8-9-23-21-7-6-19-15-20(38-27(35)16-25(28(36)37)31-18(2)32)11-13-29(19,3)24(21)12-14-30(22,23)4/h17,19-25H,5-16H2,1-4H3,(H,31,32)(H,33,34)(H,36,37)/t17-,19-,20+,21+,22-,23+,24+,25+,29+,30-/m1/s1
• InChIKey: NSQIFVSKOXENJA-LPBUPVJYSA-N
• XLogP: 5.04
• TPSA: 130.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(3S)-3-acetamido-3-carboxypropanoyl]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-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(3S)-3-acetamido-3-carboxypropanoyl]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 155454183) is (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(3S)-3-acetamido-3-carboxypropanoyl]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-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(3S)-3-acetamido-3-carboxypropanoyl]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-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(3S)-3-acetamido-3-carboxypropanoyl]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 CC(=O)N[C@@H](CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O.

What is the InChIKey of (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(3S)-3-acetamido-3-carboxypropanoyl]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 NSQIFVSKOXENJA-LPBUPVJYSA-N. The full InChI is InChI=1S/C30H47NO7/c1-17(5-10-26(33)34)22-8-9-23-21-7-6-19-15-20(38-27(35)16-25(28(36)37)31-18(2)32)11-13-29(19,3)24(21)12-14-30(22,23)4/h17,19-25H,5-16H2,1-4H3,(H,31,32)(H,33,34)(H,36,37)/t17-,19-,20+,21+,22-,23+,24+,25+,29+,30-/m1/s1.

What are the key properties of (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(3S)-3-acetamido-3-carboxypropanoyl]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-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(3S)-3-acetamido-3-carboxypropanoyl]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 533.71 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(3S)-3-acetamido-3-carboxypropanoyl]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 155454183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).