(6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]hexyl]heptatriaconta-6,9,28,31-tetraen-19-ol

C63H117NO2 — CID 88589546

About (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]hexyl]heptatriaconta-6,9,28,31-tetraen-19-ol

(6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]hexyl]heptatriaconta-6,9,28,31-tetraen-19-ol (PubChem CID 88589546) has the molecular formula C63H117NO2 and a molecular weight of 920.63 g/mol. Its IUPAC name is (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]hexyl]heptatriaconta-6,9,28,31-tetraen-19-ol.

Molecular Properties

• Compound Name: (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]hexyl]heptatriaconta-6,9,28,31-tetraen-19-ol
• PubChem CID: 88589546
• Molecular Formula: C63H117NO2
• Molecular Weight: 920.63 g/mol
• Exact Mass: 919.91
• IUPAC Name: (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]hexyl]heptatriaconta-6,9,28,31-tetraen-19-ol
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOC(CCCCCN(C)C)C(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C63H117NO2/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-53-58-63(65,59-54-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)62(57-52-51-55-60-64(4)5)66-61-56-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h18-23,27-32,62,65H,6-17,24-26,33-61H2,1-5H3/b21-18-,22-19-,23-20-,30-27-,31-28-,32-29-
• InChIKey: JLNWGFRZASFRMX-CWJLHRMTSA-N
• XLogP: 20.45
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 53
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.63
LogP ≤ 5	20.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]hexyl]heptatriaconta-6,9,28,31-tetraen-19-ol?

The IUPAC name of (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]hexyl]heptatriaconta-6,9,28,31-tetraen-19-ol (CID 88589546) is (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]hexyl]heptatriaconta-6,9,28,31-tetraen-19-ol.

What is the SMILES notation for (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]hexyl]heptatriaconta-6,9,28,31-tetraen-19-ol?

The canonical SMILES for (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]hexyl]heptatriaconta-6,9,28,31-tetraen-19-ol is CCCCC/C=C\C/C=C\CCCCCCCCOC(CCCCCN(C)C)C(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]hexyl]heptatriaconta-6,9,28,31-tetraen-19-ol?

The InChIKey is JLNWGFRZASFRMX-CWJLHRMTSA-N. The full InChI is InChI=1S/C63H117NO2/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-53-58-63(65,59-54-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)62(57-52-51-55-60-64(4)5)66-61-56-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h18-23,27-32,62,65H,6-17,24-26,33-61H2,1-5H3/b21-18-,22-19-,23-20-,30-27-,31-28-,32-29-.

What are the key properties of (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]hexyl]heptatriaconta-6,9,28,31-tetraen-19-ol?

(6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]hexyl]heptatriaconta-6,9,28,31-tetraen-19-ol has a molecular weight of 920.63 g/mol, XLogP of 20.45, 53 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]hexyl]heptatriaconta-6,9,28,31-tetraen-19-ol is sourced from PubChem (CID 88589546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).