(6R)-6-[(3R,5R,8R,9S,10S,13R,14S)-3-(2-aminoacetyl)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

C28H47NO4 — CID 126641235

About (6R)-6-[(3R,5R,8R,9S,10S,13R,14S)-3-(2-aminoacetyl)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,5R,8R,9S,10S,13R,14S)-3-(2-aminoacetyl)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 126641235) has the molecular formula C28H47NO4 and a molecular weight of 461.69 g/mol. Its IUPAC name is (6R)-6-[(3R,5R,8R,9S,10S,13R,14S)-3-(2-aminoacetyl)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,5R,8R,9S,10S,13R,14S)-3-(2-aminoacetyl)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: 126641235
• Molecular Formula: C28H47NO4
• Molecular Weight: 461.69 g/mol
• Exact Mass: 461.35
• IUPAC Name: (6R)-6-[(3R,5R,8R,9S,10S,13R,14S)-3-(2-aminoacetyl)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)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CN)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H47NO4/c1-18(6-4-5-7-25(30)31)22-10-11-23-21-9-8-19-16-20(33-26(32)17-29)12-14-27(19,2)24(21)13-15-28(22,23)3/h18-24H,4-17,29H2,1-3H3,(H,30,31)/t18-,19-,20-,21+,22?,23+,24+,27+,28-/m1/s1
• InChIKey: ILEWVIGIESMMMH-LOIWFPJISA-N
• XLogP: 5.80
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.69
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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,5R,8R,9S,10S,13R,14S)-3-(2-aminoacetyl)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,5R,8R,9S,10S,13R,14S)-3-(2-aminoacetyl)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 126641235) is (6R)-6-[(3R,5R,8R,9S,10S,13R,14S)-3-(2-aminoacetyl)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,5R,8R,9S,10S,13R,14S)-3-(2-aminoacetyl)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,5R,8R,9S,10S,13R,14S)-3-(2-aminoacetyl)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)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CN)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (6R)-6-[(3R,5R,8R,9S,10S,13R,14S)-3-(2-aminoacetyl)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 ILEWVIGIESMMMH-LOIWFPJISA-N. The full InChI is InChI=1S/C28H47NO4/c1-18(6-4-5-7-25(30)31)22-10-11-23-21-9-8-19-16-20(33-26(32)17-29)12-14-27(19,2)24(21)13-15-28(22,23)3/h18-24H,4-17,29H2,1-3H3,(H,30,31)/t18-,19-,20-,21+,22?,23+,24+,27+,28-/m1/s1.

What are the key properties of (6R)-6-[(3R,5R,8R,9S,10S,13R,14S)-3-(2-aminoacetyl)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,5R,8R,9S,10S,13R,14S)-3-(2-aminoacetyl)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 461.69 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(3R,5R,8R,9S,10S,13R,14S)-3-(2-aminoacetyl)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 126641235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).