(6Z,9Z,29Z,32Z)-19-amino-19-methyl-20-propan-2-yloctatriaconta-6,9,29,32-tetraene-18,21-dione

C42H75NO2 — CID 141369765

About (6Z,9Z,29Z,32Z)-19-amino-19-methyl-20-propan-2-yloctatriaconta-6,9,29,32-tetraene-18,21-dione

(6Z,9Z,29Z,32Z)-19-amino-19-methyl-20-propan-2-yloctatriaconta-6,9,29,32-tetraene-18,21-dione (PubChem CID 141369765) has the molecular formula C42H75NO2 and a molecular weight of 626.07 g/mol. Its IUPAC name is (6Z,9Z,29Z,32Z)-19-amino-19-methyl-20-propan-2-yloctatriaconta-6,9,29,32-tetraene-18,21-dione.

Molecular Properties

• Compound Name: (6Z,9Z,29Z,32Z)-19-amino-19-methyl-20-propan-2-yloctatriaconta-6,9,29,32-tetraene-18,21-dione
• PubChem CID: 141369765
• Molecular Formula: C42H75NO2
• Molecular Weight: 626.07 g/mol
• Exact Mass: 625.58
• IUPAC Name: (6Z,9Z,29Z,32Z)-19-amino-19-methyl-20-propan-2-yloctatriaconta-6,9,29,32-tetraene-18,21-dione
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)C(C(C)C)C(C)(N)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C42H75NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(44)41(38(3)4)42(5,43)40(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,38,41H,6-13,18-19,24-37,43H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
• InChIKey: GJLQHUBQLROWOO-ZPPAUJSGSA-N
• XLogP: 12.74
• TPSA: 60.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 32
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.07
LogP ≤ 5	12.74
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,29Z,32Z)-19-amino-19-methyl-20-propan-2-yloctatriaconta-6,9,29,32-tetraene-18,21-dione?

The IUPAC name of (6Z,9Z,29Z,32Z)-19-amino-19-methyl-20-propan-2-yloctatriaconta-6,9,29,32-tetraene-18,21-dione (CID 141369765) is (6Z,9Z,29Z,32Z)-19-amino-19-methyl-20-propan-2-yloctatriaconta-6,9,29,32-tetraene-18,21-dione.

What is the SMILES notation for (6Z,9Z,29Z,32Z)-19-amino-19-methyl-20-propan-2-yloctatriaconta-6,9,29,32-tetraene-18,21-dione?

The canonical SMILES for (6Z,9Z,29Z,32Z)-19-amino-19-methyl-20-propan-2-yloctatriaconta-6,9,29,32-tetraene-18,21-dione is CCCCC/C=C\C/C=C\CCCCCCCC(=O)C(C(C)C)C(C)(N)C(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of (6Z,9Z,29Z,32Z)-19-amino-19-methyl-20-propan-2-yloctatriaconta-6,9,29,32-tetraene-18,21-dione?

The InChIKey is GJLQHUBQLROWOO-ZPPAUJSGSA-N. The full InChI is InChI=1S/C42H75NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(44)41(38(3)4)42(5,43)40(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,38,41H,6-13,18-19,24-37,43H2,1-5H3/b16-14-,17-15-,22-20-,23-21-.

What are the key properties of (6Z,9Z,29Z,32Z)-19-amino-19-methyl-20-propan-2-yloctatriaconta-6,9,29,32-tetraene-18,21-dione?

(6Z,9Z,29Z,32Z)-19-amino-19-methyl-20-propan-2-yloctatriaconta-6,9,29,32-tetraene-18,21-dione has a molecular weight of 626.07 g/mol, XLogP of 12.74, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z,9Z,29Z,32Z)-19-amino-19-methyl-20-propan-2-yloctatriaconta-6,9,29,32-tetraene-18,21-dione is sourced from PubChem (CID 141369765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).