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

C40H71NO10 — CID 59341703

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

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]-5-(4-tetradecoxyphenyl)pentanamide (PubChem CID 59341703) has the molecular formula C40H71NO10 and a molecular weight of 726.01 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-tetradecoxyphenyl)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-tetradecoxyphenyl)pentanamide
• PubChem CID: 59341703
• Molecular Formula: C40H71NO10
• Molecular Weight: 726.01 g/mol
• Exact Mass: 725.51
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]-5-(4-tetradecoxyphenyl)pentanamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CCCCC(=O)N[C@@H](COC2OC(CO)C(O)C(O)C2O)[C@H](O)[C@H](O)CCCCC)cc1
• InChI: InChI=1S/C40H71NO10/c1-3-5-7-8-9-10-11-12-13-14-15-19-27-49-31-25-23-30(24-26-31)20-17-18-22-35(44)41-32(36(45)33(43)21-16-6-4-2)29-50-40-39(48)38(47)37(46)34(28-42)51-40/h23-26,32-34,36-40,42-43,45-48H,3-22,27-29H2,1-2H3,(H,41,44)/t32-,33+,34?,36-,37?,38?,39?,40?/m0/s1
• InChIKey: UOZKTENAALCYKO-PKCSCDSPSA-N
• XLogP: 5.08
• TPSA: 178.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.01
LogP ≤ 5	5.08
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-tetradecoxyphenyl)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-tetradecoxyphenyl)pentanamide (CID 59341703) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]-5-(4-tetradecoxyphenyl)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-tetradecoxyphenyl)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-tetradecoxyphenyl)pentanamide is CCCCCCCCCCCCCCOc1ccc(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-tetradecoxyphenyl)pentanamide?

The InChIKey is UOZKTENAALCYKO-PKCSCDSPSA-N. The full InChI is InChI=1S/C40H71NO10/c1-3-5-7-8-9-10-11-12-13-14-15-19-27-49-31-25-23-30(24-26-31)20-17-18-22-35(44)41-32(36(45)33(43)21-16-6-4-2)29-50-40-39(48)38(47)37(46)34(28-42)51-40/h23-26,32-34,36-40,42-43,45-48H,3-22,27-29H2,1-2H3,(H,41,44)/t32-,33+,34?,36-,37?,38?,39?,40?/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-tetradecoxyphenyl)pentanamide?

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]-5-(4-tetradecoxyphenyl)pentanamide has a molecular weight of 726.01 g/mol, XLogP of 5.08, 30 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-tetradecoxyphenyl)pentanamide is sourced from PubChem (CID 59341703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).