[(12Z,15Z)-36-(1,3-dihydroxypentadecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate

C70H131NO5 — CID 138219149

About [(12Z,15Z)-36-(1,3-dihydroxypentadecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate

[(12Z,15Z)-36-(1,3-dihydroxypentadecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate (PubChem CID 138219149) has the molecular formula C70H131NO5 and a molecular weight of 1066.82 g/mol. Its IUPAC name is [(12Z,15Z)-36-(1,3-dihydroxypentadecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(12Z,15Z)-36-(1,3-dihydroxypentadecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate
• PubChem CID: 138219149
• Molecular Formula: C70H131NO5
• Molecular Weight: 1066.82 g/mol
• Exact Mass: 1066.00
• IUPAC Name: [(12Z,15Z)-36-(1,3-dihydroxypentadecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCC
• InChI: InChI=1S/C70H131NO5/c1-3-5-7-9-11-13-15-16-17-38-41-44-48-52-56-60-64-70(75)76-65-61-57-53-49-45-42-39-36-34-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-33-35-37-40-43-47-51-55-59-63-69(74)71-67(66-72)68(73)62-58-54-50-46-14-12-10-8-6-4-2/h13,15,17,22,24,28,30,38,67-68,72-73H,3-12,14,16,18-21,23,25-27,29,31-37,39-66H2,1-2H3,(H,71,74)/b15-13-,24-22-,30-28-,38-17-
• InChIKey: NIWKFEDQHJYBNT-FXCATUFZSA-N
• XLogP: 21.70
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 63
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.82
LogP ≤ 5	21.70
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-dihydroxypentadecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate?

The IUPAC name of [(12Z,15Z)-36-(1,3-dihydroxypentadecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate (CID 138219149) is [(12Z,15Z)-36-(1,3-dihydroxypentadecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate.

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

The canonical SMILES for [(12Z,15Z)-36-(1,3-dihydroxypentadecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCC.

What is the InChIKey of [(12Z,15Z)-36-(1,3-dihydroxypentadecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate?

The InChIKey is NIWKFEDQHJYBNT-FXCATUFZSA-N. The full InChI is InChI=1S/C70H131NO5/c1-3-5-7-9-11-13-15-16-17-38-41-44-48-52-56-60-64-70(75)76-65-61-57-53-49-45-42-39-36-34-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-33-35-37-40-43-47-51-55-59-63-69(74)71-67(66-72)68(73)62-58-54-50-46-14-12-10-8-6-4-2/h13,15,17,22,24,28,30,38,67-68,72-73H,3-12,14,16,18-21,23,25-27,29,31-37,39-66H2,1-2H3,(H,71,74)/b15-13-,24-22-,30-28-,38-17-.

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

[(12Z,15Z)-36-(1,3-dihydroxypentadecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate has a molecular weight of 1066.82 g/mol, XLogP of 21.70, 63 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-dihydroxypentadecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate is sourced from PubChem (CID 138219149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).