(E,4S)-3-[(1S)-1-acetyloxyethoxy]carbonyl-4-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-3-hydroxy-13-oxoicos-5-enoic acid

C39H55NO12 — CID 118870832

About (E,4S)-3-[(1S)-1-acetyloxyethoxy]carbonyl-4-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-3-hydroxy-13-oxoicos-5-enoic acid

(E,4S)-3-[(1S)-1-acetyloxyethoxy]carbonyl-4-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-3-hydroxy-13-oxoicos-5-enoic acid (PubChem CID 118870832) has the molecular formula C39H55NO12 and a molecular weight of 729.86 g/mol. Its IUPAC name is (E,4S)-3-[(1S)-1-acetyloxyethoxy]carbonyl-4-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-3-hydroxy-13-oxoicos-5-enoic acid.

Molecular Properties

• Compound Name: (E,4S)-3-[(1S)-1-acetyloxyethoxy]carbonyl-4-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-3-hydroxy-13-oxoicos-5-enoic acid
• PubChem CID: 118870832
• Molecular Formula: C39H55NO12
• Molecular Weight: 729.86 g/mol
• Exact Mass: 729.37
• IUPAC Name: (E,4S)-3-[(1S)-1-acetyloxyethoxy]carbonyl-4-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-3-hydroxy-13-oxoicos-5-enoic acid
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)C(O)(CC(=O)O)C(=O)O[C@@H](C)OC(C)=O)C(=O)O)cc1
• InChI: InChI=1S/C39H55NO12/c1-5-7-9-12-15-18-31(42)19-16-13-10-11-14-17-20-33(39(49,27-35(43)44)38(48)52-29(4)51-28(3)41)36(45)40-34(37(46)47)26-30-21-23-32(24-22-30)50-25-8-6-2/h17,20-24,29,33-34,49H,5,7,9-16,18-19,25-27H2,1-4H3,(H,40,45)(H,43,44)(H,46,47)/b20-17+/t29-,33+,34-,39?/m0/s1
• InChIKey: SSMLESPKAKDGKI-RQQVOYBTSA-N
• XLogP: 5.30
• TPSA: 202.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.86
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,4S)-3-[(1S)-1-acetyloxyethoxy]carbonyl-4-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-3-hydroxy-13-oxoicos-5-enoic acid?

The IUPAC name of (E,4S)-3-[(1S)-1-acetyloxyethoxy]carbonyl-4-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-3-hydroxy-13-oxoicos-5-enoic acid (CID 118870832) is (E,4S)-3-[(1S)-1-acetyloxyethoxy]carbonyl-4-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-3-hydroxy-13-oxoicos-5-enoic acid.

What is the SMILES notation for (E,4S)-3-[(1S)-1-acetyloxyethoxy]carbonyl-4-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-3-hydroxy-13-oxoicos-5-enoic acid?

The canonical SMILES for (E,4S)-3-[(1S)-1-acetyloxyethoxy]carbonyl-4-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-3-hydroxy-13-oxoicos-5-enoic acid is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)C(O)(CC(=O)O)C(=O)O[C@@H](C)OC(C)=O)C(=O)O)cc1.

What is the InChIKey of (E,4S)-3-[(1S)-1-acetyloxyethoxy]carbonyl-4-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-3-hydroxy-13-oxoicos-5-enoic acid?

The InChIKey is SSMLESPKAKDGKI-RQQVOYBTSA-N. The full InChI is InChI=1S/C39H55NO12/c1-5-7-9-12-15-18-31(42)19-16-13-10-11-14-17-20-33(39(49,27-35(43)44)38(48)52-29(4)51-28(3)41)36(45)40-34(37(46)47)26-30-21-23-32(24-22-30)50-25-8-6-2/h17,20-24,29,33-34,49H,5,7,9-16,18-19,25-27H2,1-4H3,(H,40,45)(H,43,44)(H,46,47)/b20-17+/t29-,33+,34-,39?/m0/s1.

What are the key properties of (E,4S)-3-[(1S)-1-acetyloxyethoxy]carbonyl-4-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-3-hydroxy-13-oxoicos-5-enoic acid?

(E,4S)-3-[(1S)-1-acetyloxyethoxy]carbonyl-4-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-3-hydroxy-13-oxoicos-5-enoic acid has a molecular weight of 729.86 g/mol, XLogP of 5.30, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-3-[(1S)-1-acetyloxyethoxy]carbonyl-4-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-3-hydroxy-13-oxoicos-5-enoic acid is sourced from PubChem (CID 118870832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).