18-hexadecanoyl-17,18-dihydroxy-17-(hydroxymethyl)hexatriaconta-27,30,33-triene-16,19-dione

C53H96O6 — CID 91471129

About 18-hexadecanoyl-17,18-dihydroxy-17-(hydroxymethyl)hexatriaconta-27,30,33-triene-16,19-dione

18-hexadecanoyl-17,18-dihydroxy-17-(hydroxymethyl)hexatriaconta-27,30,33-triene-16,19-dione (PubChem CID 91471129) has the molecular formula C53H96O6 and a molecular weight of 829.34 g/mol. Its IUPAC name is 18-hexadecanoyl-17,18-dihydroxy-17-(hydroxymethyl)hexatriaconta-27,30,33-triene-16,19-dione.

Molecular Properties

• Compound Name: 18-hexadecanoyl-17,18-dihydroxy-17-(hydroxymethyl)hexatriaconta-27,30,33-triene-16,19-dione
• PubChem CID: 91471129
• Molecular Formula: C53H96O6
• Molecular Weight: 829.34 g/mol
• Exact Mass: 828.72
• IUPAC Name: 18-hexadecanoyl-17,18-dihydroxy-17-(hydroxymethyl)hexatriaconta-27,30,33-triene-16,19-dione
• SMILES: CCC=CCC=CCC=CCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCCCC)C(O)(CO)C(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-51(57)53(59,50(56)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)52(58,48-54)49(55)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,54,58-59H,4-6,8-9,11-15,17-18,20-24,27-48H2,1-3H3
• InChIKey: MRNQPXZFJWNVMY-UHFFFAOYSA-N
• XLogP: 14.70
• TPSA: 111.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.34
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-hexadecanoyl-17,18-dihydroxy-17-(hydroxymethyl)hexatriaconta-27,30,33-triene-16,19-dione?

The IUPAC name of 18-hexadecanoyl-17,18-dihydroxy-17-(hydroxymethyl)hexatriaconta-27,30,33-triene-16,19-dione (CID 91471129) is 18-hexadecanoyl-17,18-dihydroxy-17-(hydroxymethyl)hexatriaconta-27,30,33-triene-16,19-dione.

What is the SMILES notation for 18-hexadecanoyl-17,18-dihydroxy-17-(hydroxymethyl)hexatriaconta-27,30,33-triene-16,19-dione?

The canonical SMILES for 18-hexadecanoyl-17,18-dihydroxy-17-(hydroxymethyl)hexatriaconta-27,30,33-triene-16,19-dione is CCC=CCC=CCC=CCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCCCC)C(O)(CO)C(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of 18-hexadecanoyl-17,18-dihydroxy-17-(hydroxymethyl)hexatriaconta-27,30,33-triene-16,19-dione?

The InChIKey is MRNQPXZFJWNVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-51(57)53(59,50(56)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)52(58,48-54)49(55)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,54,58-59H,4-6,8-9,11-15,17-18,20-24,27-48H2,1-3H3.

What are the key properties of 18-hexadecanoyl-17,18-dihydroxy-17-(hydroxymethyl)hexatriaconta-27,30,33-triene-16,19-dione?

18-hexadecanoyl-17,18-dihydroxy-17-(hydroxymethyl)hexatriaconta-27,30,33-triene-16,19-dione has a molecular weight of 829.34 g/mol, XLogP of 14.70, 46 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-hexadecanoyl-17,18-dihydroxy-17-(hydroxymethyl)hexatriaconta-27,30,33-triene-16,19-dione is sourced from PubChem (CID 91471129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).