2-[(7E,9Z)-18-[3-[(9Z,12Z,14E)-17,18-dicarboxy-16-ethyloctadeca-9,12,14-trienoyl]oxy-2-[(E)-10-(6,7-dihydroxy-3-oxoheptan-2-yl)octadec-8-enoyl]oxypropoxy]-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid

C72H118O17 — CID 176585210

About 2-[(7E,9Z)-18-[3-[(9Z,12Z,14E)-17,18-dicarboxy-16-ethyloctadeca-9,12,14-trienoyl]oxy-2-[(E)-10-(6,7-dihydroxy-3-oxoheptan-2-yl)octadec-8-enoyl]oxypropoxy]-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid

2-[(7E,9Z)-18-[3-[(9Z,12Z,14E)-17,18-dicarboxy-16-ethyloctadeca-9,12,14-trienoyl]oxy-2-[(E)-10-(6,7-dihydroxy-3-oxoheptan-2-yl)octadec-8-enoyl]oxypropoxy]-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid (PubChem CID 176585210) has the molecular formula C72H118O17 and a molecular weight of 1255.72 g/mol. Its IUPAC name is 2-[(7E,9Z)-18-[3-[(9Z,12Z,14E)-17,18-dicarboxy-16-ethyloctadeca-9,12,14-trienoyl]oxy-2-[(E)-10-(6,7-dihydroxy-3-oxoheptan-2-yl)octadec-8-enoyl]oxypropoxy]-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[(7E,9Z)-18-[3-[(9Z,12Z,14E)-17,18-dicarboxy-16-ethyloctadeca-9,12,14-trienoyl]oxy-2-[(E)-10-(6,7-dihydroxy-3-oxoheptan-2-yl)octadec-8-enoyl]oxypropoxy]-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid
• PubChem CID: 176585210
• Molecular Formula: C72H118O17
• Molecular Weight: 1255.72 g/mol
• Exact Mass: 1254.84
• IUPAC Name: 2-[(7E,9Z)-18-[3-[(9Z,12Z,14E)-17,18-dicarboxy-16-ethyloctadeca-9,12,14-trienoyl]oxy-2-[(E)-10-(6,7-dihydroxy-3-oxoheptan-2-yl)octadec-8-enoyl]oxypropoxy]-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid
• SMILES: CCCCCCCCC(/C=C/CCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C\C(CCCCC)C(CC(=O)O)C(=O)O)COC(=O)CCCCCCC/C=C\C/C=C\C=C\C(CC)C(CC(=O)O)C(=O)O)C(C)C(=O)CCC(O)CO
• InChI: InChI=1S/C72H118O17/c1-5-8-10-11-27-36-43-59(57(4)65(75)51-50-61(74)54-73)44-37-29-25-26-33-41-49-70(82)89-62(55-87-68(80)47-39-31-23-19-15-13-12-14-17-21-28-35-42-58(7-3)63(71(83)84)52-66(76)77)56-88-69(81)48-40-32-24-20-16-18-22-30-38-46-60(45-34-9-6-2)64(72(85)86)53-67(78)79/h12,14,21-22,28,30,35,37-38,42,44,46,57-64,73-74H,5-11,13,15-20,23-27,29,31-34,36,39-41,43,45,47-56H2,1-4H3,(H,76,77)(H,78,79)(H,83,84)(H,85,86)/b14-12-,28-21-,30-22-,42-35+,44-37+,46-38+
• InChIKey: OLYQKDGLEAQASK-HZPBEOCUSA-N
• XLogP: 15.79
• TPSA: 285.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 61
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1255.72
LogP ≤ 5	15.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(7E,9Z)-18-[3-[(9Z,12Z,14E)-17,18-dicarboxy-16-ethyloctadeca-9,12,14-trienoyl]oxy-2-[(E)-10-(6,7-dihydroxy-3-oxoheptan-2-yl)octadec-8-enoyl]oxypropoxy]-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid?

The IUPAC name of 2-[(7E,9Z)-18-[3-[(9Z,12Z,14E)-17,18-dicarboxy-16-ethyloctadeca-9,12,14-trienoyl]oxy-2-[(E)-10-(6,7-dihydroxy-3-oxoheptan-2-yl)octadec-8-enoyl]oxypropoxy]-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid (CID 176585210) is 2-[(7E,9Z)-18-[3-[(9Z,12Z,14E)-17,18-dicarboxy-16-ethyloctadeca-9,12,14-trienoyl]oxy-2-[(E)-10-(6,7-dihydroxy-3-oxoheptan-2-yl)octadec-8-enoyl]oxypropoxy]-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid.

What is the SMILES notation for 2-[(7E,9Z)-18-[3-[(9Z,12Z,14E)-17,18-dicarboxy-16-ethyloctadeca-9,12,14-trienoyl]oxy-2-[(E)-10-(6,7-dihydroxy-3-oxoheptan-2-yl)octadec-8-enoyl]oxypropoxy]-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid?

The canonical SMILES for 2-[(7E,9Z)-18-[3-[(9Z,12Z,14E)-17,18-dicarboxy-16-ethyloctadeca-9,12,14-trienoyl]oxy-2-[(E)-10-(6,7-dihydroxy-3-oxoheptan-2-yl)octadec-8-enoyl]oxypropoxy]-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid is CCCCCCCCC(/C=C/CCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C\C(CCCCC)C(CC(=O)O)C(=O)O)COC(=O)CCCCCCC/C=C\C/C=C\C=C\C(CC)C(CC(=O)O)C(=O)O)C(C)C(=O)CCC(O)CO.

What is the InChIKey of 2-[(7E,9Z)-18-[3-[(9Z,12Z,14E)-17,18-dicarboxy-16-ethyloctadeca-9,12,14-trienoyl]oxy-2-[(E)-10-(6,7-dihydroxy-3-oxoheptan-2-yl)octadec-8-enoyl]oxypropoxy]-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid?

The InChIKey is OLYQKDGLEAQASK-HZPBEOCUSA-N. The full InChI is InChI=1S/C72H118O17/c1-5-8-10-11-27-36-43-59(57(4)65(75)51-50-61(74)54-73)44-37-29-25-26-33-41-49-70(82)89-62(55-87-68(80)47-39-31-23-19-15-13-12-14-17-21-28-35-42-58(7-3)63(71(83)84)52-66(76)77)56-88-69(81)48-40-32-24-20-16-18-22-30-38-46-60(45-34-9-6-2)64(72(85)86)53-67(78)79/h12,14,21-22,28,30,35,37-38,42,44,46,57-64,73-74H,5-11,13,15-20,23-27,29,31-34,36,39-41,43,45,47-56H2,1-4H3,(H,76,77)(H,78,79)(H,83,84)(H,85,86)/b14-12-,28-21-,30-22-,42-35+,44-37+,46-38+.

What are the key properties of 2-[(7E,9Z)-18-[3-[(9Z,12Z,14E)-17,18-dicarboxy-16-ethyloctadeca-9,12,14-trienoyl]oxy-2-[(E)-10-(6,7-dihydroxy-3-oxoheptan-2-yl)octadec-8-enoyl]oxypropoxy]-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid?

2-[(7E,9Z)-18-[3-[(9Z,12Z,14E)-17,18-dicarboxy-16-ethyloctadeca-9,12,14-trienoyl]oxy-2-[(E)-10-(6,7-dihydroxy-3-oxoheptan-2-yl)octadec-8-enoyl]oxypropoxy]-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid has a molecular weight of 1255.72 g/mol, XLogP of 15.79, 61 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7E,9Z)-18-[3-[(9Z,12Z,14E)-17,18-dicarboxy-16-ethyloctadeca-9,12,14-trienoyl]oxy-2-[(E)-10-(6,7-dihydroxy-3-oxoheptan-2-yl)octadec-8-enoyl]oxypropoxy]-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid is sourced from PubChem (CID 176585210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).