(Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetracos-4-en-2-yl]heptadec-9-enamide

C53H99NO13 — CID 165185957

About (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetracos-4-en-2-yl]heptadec-9-enamide

(Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetracos-4-en-2-yl]heptadec-9-enamide (PubChem CID 165185957) has the molecular formula C53H99NO13 and a molecular weight of 958.37 g/mol. Its IUPAC name is (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetracos-4-en-2-yl]heptadec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetracos-4-en-2-yl]heptadec-9-enamide
• PubChem CID: 165185957
• Molecular Formula: C53H99NO13
• Molecular Weight: 958.37 g/mol
• Exact Mass: 957.71
• IUPAC Name: (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetracos-4-en-2-yl]heptadec-9-enamide
• SMILES: CCCCCCC/C=C\CCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H99NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-42(57)41(54-45(58)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)40-64-52-50(63)48(61)51(44(39-56)66-52)67-53-49(62)47(60)46(59)43(38-55)65-53/h16,18,34,36,41-44,46-53,55-57,59-63H,3-15,17,19-33,35,37-40H2,1-2H3,(H,54,58)/b18-16-,36-34+
• InChIKey: AVEVQDORFYYEPK-IZCXNMQGSA-N
• XLogP: 7.72
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 42
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	958.37
LogP ≤ 5	7.72
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 (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetracos-4-en-2-yl]heptadec-9-enamide?

The IUPAC name of (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetracos-4-en-2-yl]heptadec-9-enamide (CID 165185957) is (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetracos-4-en-2-yl]heptadec-9-enamide.

What is the SMILES notation for (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetracos-4-en-2-yl]heptadec-9-enamide?

The canonical SMILES for (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetracos-4-en-2-yl]heptadec-9-enamide is CCCCCCC/C=C\CCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetracos-4-en-2-yl]heptadec-9-enamide?

The InChIKey is AVEVQDORFYYEPK-IZCXNMQGSA-N. The full InChI is InChI=1S/C53H99NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-42(57)41(54-45(58)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)40-64-52-50(63)48(61)51(44(39-56)66-52)67-53-49(62)47(60)46(59)43(38-55)65-53/h16,18,34,36,41-44,46-53,55-57,59-63H,3-15,17,19-33,35,37-40H2,1-2H3,(H,54,58)/b18-16-,36-34+.

What are the key properties of (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetracos-4-en-2-yl]heptadec-9-enamide?

(Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetracos-4-en-2-yl]heptadec-9-enamide has a molecular weight of 958.37 g/mol, XLogP of 7.72, 42 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetracos-4-en-2-yl]heptadec-9-enamide is sourced from PubChem (CID 165185957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).