(6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-ol

C59H109NO — CID 134205191

About (6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-ol

(6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-ol (PubChem CID 134205191) has the molecular formula C59H109NO and a molecular weight of 848.53 g/mol. Its IUPAC name is (6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-ol.

Molecular Properties

• Compound Name: (6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-ol
• PubChem CID: 134205191
• Molecular Formula: C59H109NO
• Molecular Weight: 848.53 g/mol
• Exact Mass: 847.85
• IUPAC Name: (6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-ol
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(O)C(CCCCCCCC/C=C\C/C=C\CCCCC)(CCCCCCCC/C=C\C/C=C\CCCCC)CN(C)C
• InChI: InChI=1S/C59H109NO/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-58(61)59(57-60(4)5,55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h18-23,27-32,58,61H,6-17,24-26,33-57H2,1-5H3/b21-18-,22-19-,23-20-,30-27-,31-28-,32-29-
• InChIKey: IZXUESJNJSCOCZ-CWJLHRMTSA-N
• XLogP: 19.51
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 48
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.53
LogP ≤ 5	19.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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,29Z,32Z)-20-[(dimethylamino)methyl]-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-ol?

The IUPAC name of (6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-ol (CID 134205191) is (6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-ol.

What is the SMILES notation for (6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-ol?

The canonical SMILES for (6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-ol is CCCCC/C=C\C/C=C\CCCCCCCCC(O)C(CCCCCCCC/C=C\C/C=C\CCCCC)(CCCCCCCC/C=C\C/C=C\CCCCC)CN(C)C.

What is the InChIKey of (6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-ol?

The InChIKey is IZXUESJNJSCOCZ-CWJLHRMTSA-N. The full InChI is InChI=1S/C59H109NO/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-58(61)59(57-60(4)5,55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h18-23,27-32,58,61H,6-17,24-26,33-57H2,1-5H3/b21-18-,22-19-,23-20-,30-27-,31-28-,32-29-.

What are the key properties of (6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-ol?

(6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-ol has a molecular weight of 848.53 g/mol, XLogP of 19.51, 48 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-ol is sourced from PubChem (CID 134205191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).