[(12Z,15Z)-36-(1,3-dihydroxytetradecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (Z)-tetradec-9-enoate

C64H121NO5 — CID 138201618

About [(12Z,15Z)-36-(1,3-dihydroxytetradecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (Z)-tetradec-9-enoate

[(12Z,15Z)-36-(1,3-dihydroxytetradecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (Z)-tetradec-9-enoate (PubChem CID 138201618) has the molecular formula C64H121NO5 and a molecular weight of 984.67 g/mol. Its IUPAC name is [(12Z,15Z)-36-(1,3-dihydroxytetradecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (Z)-tetradec-9-enoate.

Molecular Properties

• Compound Name: [(12Z,15Z)-36-(1,3-dihydroxytetradecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (Z)-tetradec-9-enoate
• PubChem CID: 138201618
• Molecular Formula: C64H121NO5
• Molecular Weight: 984.67 g/mol
• Exact Mass: 983.92
• IUPAC Name: [(12Z,15Z)-36-(1,3-dihydroxytetradecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (Z)-tetradec-9-enoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCC
• InChI: InChI=1S/C64H121NO5/c1-3-5-7-9-11-13-37-42-46-50-54-58-64(69)70-59-55-51-47-43-39-36-34-32-30-28-26-24-22-20-18-16-14-15-17-19-21-23-25-27-29-31-33-35-38-41-45-49-53-57-63(68)65-61(60-66)62(67)56-52-48-44-40-12-10-8-6-4-2/h9,11,18,20,24,26,61-62,66-67H,3-8,10,12-17,19,21-23,25,27-60H2,1-2H3,(H,65,68)/b11-9-,20-18-,26-24-
• InChIKey: LGFFEOPYQCSWRY-TUJIRNNHSA-N
• XLogP: 19.58
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 58
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.67
LogP ≤ 5	19.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 [(12Z,15Z)-36-(1,3-dihydroxytetradecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (Z)-tetradec-9-enoate?

The IUPAC name of [(12Z,15Z)-36-(1,3-dihydroxytetradecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (Z)-tetradec-9-enoate (CID 138201618) is [(12Z,15Z)-36-(1,3-dihydroxytetradecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (Z)-tetradec-9-enoate.

What is the SMILES notation for [(12Z,15Z)-36-(1,3-dihydroxytetradecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (Z)-tetradec-9-enoate?

The canonical SMILES for [(12Z,15Z)-36-(1,3-dihydroxytetradecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (Z)-tetradec-9-enoate is CCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCC.

What is the InChIKey of [(12Z,15Z)-36-(1,3-dihydroxytetradecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (Z)-tetradec-9-enoate?

The InChIKey is LGFFEOPYQCSWRY-TUJIRNNHSA-N. The full InChI is InChI=1S/C64H121NO5/c1-3-5-7-9-11-13-37-42-46-50-54-58-64(69)70-59-55-51-47-43-39-36-34-32-30-28-26-24-22-20-18-16-14-15-17-19-21-23-25-27-29-31-33-35-38-41-45-49-53-57-63(68)65-61(60-66)62(67)56-52-48-44-40-12-10-8-6-4-2/h9,11,18,20,24,26,61-62,66-67H,3-8,10,12-17,19,21-23,25,27-60H2,1-2H3,(H,65,68)/b11-9-,20-18-,26-24-.

What are the key properties of [(12Z,15Z)-36-(1,3-dihydroxytetradecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (Z)-tetradec-9-enoate?

[(12Z,15Z)-36-(1,3-dihydroxytetradecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (Z)-tetradec-9-enoate has a molecular weight of 984.67 g/mol, XLogP of 19.58, 58 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(12Z,15Z)-36-(1,3-dihydroxytetradecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (Z)-tetradec-9-enoate is sourced from PubChem (CID 138201618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).