N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytridec-4-en-2-yl]pentanamide

C30H55NO13 — CID 165301387

About N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytridec-4-en-2-yl]pentanamide

N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytridec-4-en-2-yl]pentanamide (PubChem CID 165301387) has the molecular formula C30H55NO13 and a molecular weight of 637.76 g/mol. Its IUPAC name is N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytridec-4-en-2-yl]pentanamide.

Molecular Properties

• Compound Name: N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytridec-4-en-2-yl]pentanamide
• PubChem CID: 165301387
• Molecular Formula: C30H55NO13
• Molecular Weight: 637.76 g/mol
• Exact Mass: 637.37
• IUPAC Name: N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytridec-4-en-2-yl]pentanamide
• SMILES: CCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCC
• InChI: InChI=1S/C30H55NO13/c1-3-5-7-8-9-10-11-12-13-19(34)18(31-22(35)14-6-4-2)17-41-29-27(40)25(38)28(21(16-33)43-29)44-30-26(39)24(37)23(36)20(15-32)42-30/h12-13,18-21,23-30,32-34,36-40H,3-11,14-17H2,1-2H3,(H,31,35)/b13-12+
• InChIKey: UEXFBIKLMDZGHN-OUKQBFOZSA-N
• XLogP: -1.03
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.76
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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 N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytridec-4-en-2-yl]pentanamide?

The IUPAC name of N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytridec-4-en-2-yl]pentanamide (CID 165301387) is N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytridec-4-en-2-yl]pentanamide.

What is the SMILES notation for N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytridec-4-en-2-yl]pentanamide?

The canonical SMILES for N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytridec-4-en-2-yl]pentanamide is CCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCC.

What is the InChIKey of N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytridec-4-en-2-yl]pentanamide?

The InChIKey is UEXFBIKLMDZGHN-OUKQBFOZSA-N. The full InChI is InChI=1S/C30H55NO13/c1-3-5-7-8-9-10-11-12-13-19(34)18(31-22(35)14-6-4-2)17-41-29-27(40)25(38)28(21(16-33)43-29)44-30-26(39)24(37)23(36)20(15-32)42-30/h12-13,18-21,23-30,32-34,36-40H,3-11,14-17H2,1-2H3,(H,31,35)/b13-12+.

What are the key properties of N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytridec-4-en-2-yl]pentanamide?

N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytridec-4-en-2-yl]pentanamide has a molecular weight of 637.76 g/mol, XLogP of -1.03, 20 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytridec-4-en-2-yl]pentanamide is sourced from PubChem (CID 165301387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).