(6R)-6-[(3R,10S,13R)-3-[(2S)-2-amino-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]heptanoic acid

C30H49NO6 — CID 140901474

About (6R)-6-[(3R,10S,13R)-3-[(2S)-2-amino-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]heptanoic acid

(6R)-6-[(3R,10S,13R)-3-[(2S)-2-amino-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]heptanoic acid (PubChem CID 140901474) has the molecular formula C30H49NO6 and a molecular weight of 519.72 g/mol. Its IUPAC name is (6R)-6-[(3R,10S,13R)-3-[(2S)-2-amino-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]heptanoic acid.

Molecular Properties

• Compound Name: (6R)-6-[(3R,10S,13R)-3-[(2S)-2-amino-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]heptanoic acid
• PubChem CID: 140901474
• Molecular Formula: C30H49NO6
• Molecular Weight: 519.72 g/mol
• Exact Mass: 519.36
• IUPAC Name: (6R)-6-[(3R,10S,13R)-3-[(2S)-2-amino-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]heptanoic acid
• SMILES: C[C@H](CCCCC(=O)O)C1CCC2C3CCC4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C30H49NO6/c1-18(6-4-5-7-26(32)33)22-10-11-23-21-9-8-19-16-20(37-28(36)25(31)17-27(34)35)12-14-29(19,2)24(21)13-15-30(22,23)3/h18-25H,4-17,31H2,1-3H3,(H,32,33)(H,34,35)/t18-,19?,20-,21?,22?,23?,24?,25+,29+,30-/m1/s1
• InChIKey: JXXUNBZJWDNLBH-OUDFTXGDSA-N
• XLogP: 5.64
• TPSA: 126.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.72
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(3R,10S,13R)-3-[(2S)-2-amino-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]heptanoic acid?

The IUPAC name of (6R)-6-[(3R,10S,13R)-3-[(2S)-2-amino-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]heptanoic acid (CID 140901474) is (6R)-6-[(3R,10S,13R)-3-[(2S)-2-amino-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]heptanoic acid.

What is the SMILES notation for (6R)-6-[(3R,10S,13R)-3-[(2S)-2-amino-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]heptanoic acid?

The canonical SMILES for (6R)-6-[(3R,10S,13R)-3-[(2S)-2-amino-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]heptanoic acid is C[C@H](CCCCC(=O)O)C1CCC2C3CCC4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (6R)-6-[(3R,10S,13R)-3-[(2S)-2-amino-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]heptanoic acid?

The InChIKey is JXXUNBZJWDNLBH-OUDFTXGDSA-N. The full InChI is InChI=1S/C30H49NO6/c1-18(6-4-5-7-26(32)33)22-10-11-23-21-9-8-19-16-20(37-28(36)25(31)17-27(34)35)12-14-29(19,2)24(21)13-15-30(22,23)3/h18-25H,4-17,31H2,1-3H3,(H,32,33)(H,34,35)/t18-,19?,20-,21?,22?,23?,24?,25+,29+,30-/m1/s1.

What are the key properties of (6R)-6-[(3R,10S,13R)-3-[(2S)-2-amino-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]heptanoic acid?

(6R)-6-[(3R,10S,13R)-3-[(2S)-2-amino-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]heptanoic acid has a molecular weight of 519.72 g/mol, XLogP of 5.64, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(3R,10S,13R)-3-[(2S)-2-amino-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]heptanoic acid is sourced from PubChem (CID 140901474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).