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

C45H83NO18 — CID 165338990

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

N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]heptanamide (PubChem CID 165338990) has the molecular formula C45H83NO18 and a molecular weight of 926.15 g/mol. Its IUPAC name is N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]heptanamide.

Molecular Properties

• Compound Name: N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]heptanamide
• PubChem CID: 165338990
• Molecular Formula: C45H83NO18
• Molecular Weight: 926.15 g/mol
• Exact Mass: 925.56
• IUPAC Name: N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]heptanamide
• SMILES: CCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CCCCCC
• InChI: InChI=1S/C45H83NO18/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-29(50)28(46-33(51)23-21-8-6-4-2)27-59-43-39(57)36(54)41(31(25-48)61-43)64-45-40(58)37(55)42(32(26-49)62-45)63-44-38(56)35(53)34(52)30(24-47)60-44/h20,22,28-32,34-45,47-50,52-58H,3-19,21,23-27H2,1-2H3,(H,46,51)/b22-20+
• InChIKey: ZZERARGQRLNJQP-LSDHQDQOSA-N
• XLogP: 0.30
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.15
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

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-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]heptanamide?

The IUPAC name of N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]heptanamide (CID 165338990) is N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]heptanamide.

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

The canonical SMILES for N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]heptanamide is CCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CCCCCC.

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

The InChIKey is ZZERARGQRLNJQP-LSDHQDQOSA-N. The full InChI is InChI=1S/C45H83NO18/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-29(50)28(46-33(51)23-21-8-6-4-2)27-59-43-39(57)36(54)41(31(25-48)61-43)64-45-40(58)37(55)42(32(26-49)62-45)63-44-38(56)35(53)34(52)30(24-47)60-44/h20,22,28-32,34-45,47-50,52-58H,3-19,21,23-27H2,1-2H3,(H,46,51)/b22-20+.

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

N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]heptanamide has a molecular weight of 926.15 g/mol, XLogP of 0.30, 32 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]heptanamide is sourced from PubChem (CID 165338990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).