2-hydroxy-N-[3-hydroxy-9,17-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide

C43H81NO9 — CID 163038391

About 2-hydroxy-N-[3-hydroxy-9,17-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide

2-hydroxy-N-[3-hydroxy-9,17-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide (PubChem CID 163038391) has the molecular formula C43H81NO9 and a molecular weight of 756.12 g/mol. Its IUPAC name is 2-hydroxy-N-[3-hydroxy-9,17-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[3-hydroxy-9,17-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide
• PubChem CID: 163038391
• Molecular Formula: C43H81NO9
• Molecular Weight: 756.12 g/mol
• Exact Mass: 755.59
• IUPAC Name: 2-hydroxy-N-[3-hydroxy-9,17-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide
• SMILES: CC(=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCC(C)C)CCCCCCCC(C)C
• InChI: InChI=1S/C43H81NO9/c1-32(2)24-18-13-10-8-6-7-9-11-16-22-29-37(47)42(51)44-35(31-52-43-41(50)40(49)39(48)38(30-45)53-43)36(46)28-23-17-21-27-34(5)26-20-15-12-14-19-25-33(3)4/h23,27-28,32-33,35-41,43,45-50H,6-22,24-26,29-31H2,1-5H3,(H,44,51)
• InChIKey: LKIPXDITLOVSRA-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.12
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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 2-hydroxy-N-[3-hydroxy-9,17-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide?

The IUPAC name of 2-hydroxy-N-[3-hydroxy-9,17-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide (CID 163038391) is 2-hydroxy-N-[3-hydroxy-9,17-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide.

What is the SMILES notation for 2-hydroxy-N-[3-hydroxy-9,17-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide?

The canonical SMILES for 2-hydroxy-N-[3-hydroxy-9,17-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide is CC(=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCC(C)C)CCCCCCCC(C)C.

What is the InChIKey of 2-hydroxy-N-[3-hydroxy-9,17-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide?

The InChIKey is LKIPXDITLOVSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H81NO9/c1-32(2)24-18-13-10-8-6-7-9-11-16-22-29-37(47)42(51)44-35(31-52-43-41(50)40(49)39(48)38(30-45)53-43)36(46)28-23-17-21-27-34(5)26-20-15-12-14-19-25-33(3)4/h23,27-28,32-33,35-41,43,45-50H,6-22,24-26,29-31H2,1-5H3,(H,44,51).

What are the key properties of 2-hydroxy-N-[3-hydroxy-9,17-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide?

2-hydroxy-N-[3-hydroxy-9,17-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide has a molecular weight of 756.12 g/mol, XLogP of 7.02, 32 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[3-hydroxy-9,17-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide is sourced from PubChem (CID 163038391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).