(E,3S,4S)-4-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]carbamoyl]-3-hydroxy-3-methyl-13-oxoicos-5-enoic acid

C37H51NO8 — CID 58696495

About (E,3S,4S)-4-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]carbamoyl]-3-hydroxy-3-methyl-13-oxoicos-5-enoic acid

(E,3S,4S)-4-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]carbamoyl]-3-hydroxy-3-methyl-13-oxoicos-5-enoic acid (PubChem CID 58696495) has the molecular formula C37H51NO8 and a molecular weight of 637.81 g/mol. Its IUPAC name is (E,3S,4S)-4-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]carbamoyl]-3-hydroxy-3-methyl-13-oxoicos-5-enoic acid.

Molecular Properties

• Compound Name: (E,3S,4S)-4-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]carbamoyl]-3-hydroxy-3-methyl-13-oxoicos-5-enoic acid
• PubChem CID: 58696495
• Molecular Formula: C37H51NO8
• Molecular Weight: 637.81 g/mol
• Exact Mass: 637.36
• IUPAC Name: (E,3S,4S)-4-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]carbamoyl]-3-hydroxy-3-methyl-13-oxoicos-5-enoic acid
• SMILES: CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)O)[C@@](C)(O)CC(=O)O
• InChI: InChI=1S/C37H51NO8/c1-3-4-5-8-12-17-29(39)18-13-9-6-7-10-16-21-32(37(2,45)27-34(40)41)35(42)38-33(36(43)44)26-28-22-24-31(25-23-28)46-30-19-14-11-15-20-30/h11,14-16,19-25,32-33,45H,3-10,12-13,17-18,26-27H2,1-2H3,(H,38,42)(H,40,41)(H,43,44)/b21-16+/t32-,33+,37+/m1/s1
• InChIKey: OOZLGGBAJLKKOB-RJAQLJSRSA-N
• XLogP: 7.26
• TPSA: 150.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.81
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,3S,4S)-4-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]carbamoyl]-3-hydroxy-3-methyl-13-oxoicos-5-enoic acid?

The IUPAC name of (E,3S,4S)-4-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]carbamoyl]-3-hydroxy-3-methyl-13-oxoicos-5-enoic acid (CID 58696495) is (E,3S,4S)-4-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]carbamoyl]-3-hydroxy-3-methyl-13-oxoicos-5-enoic acid.

What is the SMILES notation for (E,3S,4S)-4-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]carbamoyl]-3-hydroxy-3-methyl-13-oxoicos-5-enoic acid?

The canonical SMILES for (E,3S,4S)-4-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]carbamoyl]-3-hydroxy-3-methyl-13-oxoicos-5-enoic acid is CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)O)[C@@](C)(O)CC(=O)O.

What is the InChIKey of (E,3S,4S)-4-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]carbamoyl]-3-hydroxy-3-methyl-13-oxoicos-5-enoic acid?

The InChIKey is OOZLGGBAJLKKOB-RJAQLJSRSA-N. The full InChI is InChI=1S/C37H51NO8/c1-3-4-5-8-12-17-29(39)18-13-9-6-7-10-16-21-32(37(2,45)27-34(40)41)35(42)38-33(36(43)44)26-28-22-24-31(25-23-28)46-30-19-14-11-15-20-30/h11,14-16,19-25,32-33,45H,3-10,12-13,17-18,26-27H2,1-2H3,(H,38,42)(H,40,41)(H,43,44)/b21-16+/t32-,33+,37+/m1/s1.

What are the key properties of (E,3S,4S)-4-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]carbamoyl]-3-hydroxy-3-methyl-13-oxoicos-5-enoic acid?

(E,3S,4S)-4-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]carbamoyl]-3-hydroxy-3-methyl-13-oxoicos-5-enoic acid has a molecular weight of 637.81 g/mol, XLogP of 7.26, 24 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3S,4S)-4-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]carbamoyl]-3-hydroxy-3-methyl-13-oxoicos-5-enoic acid is sourced from PubChem (CID 58696495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).