N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]-5-(4-hexoxyphenyl)pentanamide

C32H55NO10 — CID 59341757

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]-5-(4-hexoxyphenyl)pentanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]-5-(4-hexoxyphenyl)pentanamide (PubChem CID 59341757) has the molecular formula C32H55NO10 and a molecular weight of 613.79 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]-5-(4-hexoxyphenyl)pentanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]-5-(4-hexoxyphenyl)pentanamide
• PubChem CID: 59341757
• Molecular Formula: C32H55NO10
• Molecular Weight: 613.79 g/mol
• Exact Mass: 613.38
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]-5-(4-hexoxyphenyl)pentanamide
• SMILES: CCCCCCOc1ccc(CCCCC(=O)N[C@@H](COC2OC(CO)C(O)C(O)C2O)[C@H](O)[C@H](O)CCCCC)cc1
• InChI: InChI=1S/C32H55NO10/c1-3-5-7-11-19-41-23-17-15-22(16-18-23)12-9-10-14-27(36)33-24(28(37)25(35)13-8-6-4-2)21-42-32-31(40)30(39)29(38)26(20-34)43-32/h15-18,24-26,28-32,34-35,37-40H,3-14,19-21H2,1-2H3,(H,33,36)/t24-,25+,26?,28-,29?,30?,31?,32?/m0/s1
• InChIKey: QWFZJQOOSCRHOG-FQJHIVMCSA-N
• XLogP: 1.96
• TPSA: 178.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.79
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]-5-(4-hexoxyphenyl)pentanamide?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]-5-(4-hexoxyphenyl)pentanamide (CID 59341757) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]-5-(4-hexoxyphenyl)pentanamide.

What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]-5-(4-hexoxyphenyl)pentanamide?

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]-5-(4-hexoxyphenyl)pentanamide is CCCCCCOc1ccc(CCCCC(=O)N[C@@H](COC2OC(CO)C(O)C(O)C2O)[C@H](O)[C@H](O)CCCCC)cc1.

What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]-5-(4-hexoxyphenyl)pentanamide?

The InChIKey is QWFZJQOOSCRHOG-FQJHIVMCSA-N. The full InChI is InChI=1S/C32H55NO10/c1-3-5-7-11-19-41-23-17-15-22(16-18-23)12-9-10-14-27(36)33-24(28(37)25(35)13-8-6-4-2)21-42-32-31(40)30(39)29(38)26(20-34)43-32/h15-18,24-26,28-32,34-35,37-40H,3-14,19-21H2,1-2H3,(H,33,36)/t24-,25+,26?,28-,29?,30?,31?,32?/m0/s1.

What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]-5-(4-hexoxyphenyl)pentanamide?

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]-5-(4-hexoxyphenyl)pentanamide has a molecular weight of 613.79 g/mol, XLogP of 1.96, 22 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]-5-(4-hexoxyphenyl)pentanamide is sourced from PubChem (CID 59341757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).