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]dodecanamide

C37H69NO13 — CID 165329409

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]dodecanamide

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]dodecanamide (PubChem CID 165329409) has the molecular formula C37H69NO13 and a molecular weight of 735.95 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]dodecanamide.

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]dodecanamide
• PubChem CID: 165329409
• Molecular Formula: C37H69NO13
• Molecular Weight: 735.95 g/mol
• Exact Mass: 735.48
• 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]dodecanamide
• SMILES: CCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C37H69NO13/c1-3-5-7-9-11-13-15-17-19-21-29(42)38-25(26(41)20-18-16-14-12-10-8-6-4-2)24-48-36-34(47)32(45)35(28(23-40)50-36)51-37-33(46)31(44)30(43)27(22-39)49-37/h18,20,25-28,30-37,39-41,43-47H,3-17,19,21-24H2,1-2H3,(H,38,42)/b20-18+
• InChIKey: YMLQYFVYIKDFCZ-CZIZESTLSA-N
• XLogP: 1.70
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.95
LogP ≤ 5	1.70
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]dodecanamide?

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]dodecanamide (CID 165329409) 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]dodecanamide.

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]dodecanamide?

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]dodecanamide is CCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCC.

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]dodecanamide?

The InChIKey is YMLQYFVYIKDFCZ-CZIZESTLSA-N. The full InChI is InChI=1S/C37H69NO13/c1-3-5-7-9-11-13-15-17-19-21-29(42)38-25(26(41)20-18-16-14-12-10-8-6-4-2)24-48-36-34(47)32(45)35(28(23-40)50-36)51-37-33(46)31(44)30(43)27(22-39)49-37/h18,20,25-28,30-37,39-41,43-47H,3-17,19,21-24H2,1-2H3,(H,38,42)/b20-18+.

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]dodecanamide?

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]dodecanamide has a molecular weight of 735.95 g/mol, XLogP of 1.70, 27 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]dodecanamide is sourced from PubChem (CID 165329409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).