2-hydroxy-N-[3-hydroxy-8-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,7-dien-2-yl]nonadec-3-enamide

C43H79NO9 — CID 163064591

About 2-hydroxy-N-[3-hydroxy-8-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,7-dien-2-yl]nonadec-3-enamide

2-hydroxy-N-[3-hydroxy-8-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,7-dien-2-yl]nonadec-3-enamide (PubChem CID 163064591) has the molecular formula C43H79NO9 and a molecular weight of 754.10 g/mol. Its IUPAC name is 2-hydroxy-N-[3-hydroxy-8-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,7-dien-2-yl]nonadec-3-enamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[3-hydroxy-8-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,7-dien-2-yl]nonadec-3-enamide
• PubChem CID: 163064591
• Molecular Formula: C43H79NO9
• Molecular Weight: 754.10 g/mol
• Exact Mass: 753.58
• IUPAC Name: 2-hydroxy-N-[3-hydroxy-8-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,7-dien-2-yl]nonadec-3-enamide
• SMILES: CCCCCCCCCCCCCCCC=CC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCC=C(C)CCCCCCCCC
• InChI: InChI=1S/C43H79NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-25-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-26-29-34(3)28-24-22-20-11-9-7-5-2/h25,27,29-31,35-41,43,45-50H,4-24,26,28,32-33H2,1-3H3,(H,44,51)
• InChIKey: HYKHFRNTPARHKL-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.10
LogP ≤ 5	7.08
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-8-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,7-dien-2-yl]nonadec-3-enamide?

The IUPAC name of 2-hydroxy-N-[3-hydroxy-8-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,7-dien-2-yl]nonadec-3-enamide (CID 163064591) is 2-hydroxy-N-[3-hydroxy-8-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,7-dien-2-yl]nonadec-3-enamide.

What is the SMILES notation for 2-hydroxy-N-[3-hydroxy-8-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,7-dien-2-yl]nonadec-3-enamide?

The canonical SMILES for 2-hydroxy-N-[3-hydroxy-8-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,7-dien-2-yl]nonadec-3-enamide is CCCCCCCCCCCCCCCC=CC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCC=C(C)CCCCCCCCC.

What is the InChIKey of 2-hydroxy-N-[3-hydroxy-8-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,7-dien-2-yl]nonadec-3-enamide?

The InChIKey is HYKHFRNTPARHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H79NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-25-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-26-29-34(3)28-24-22-20-11-9-7-5-2/h25,27,29-31,35-41,43,45-50H,4-24,26,28,32-33H2,1-3H3,(H,44,51).

What are the key properties of 2-hydroxy-N-[3-hydroxy-8-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,7-dien-2-yl]nonadec-3-enamide?

2-hydroxy-N-[3-hydroxy-8-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,7-dien-2-yl]nonadec-3-enamide has a molecular weight of 754.10 g/mol, XLogP of 7.08, 33 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-8-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,7-dien-2-yl]nonadec-3-enamide is sourced from PubChem (CID 163064591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).