(Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentatriacont-4-en-2-yl]octacos-17-enamide

C75H143NO13 — CID 165257128

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-hydroxypentatriacont-4-en-2-yl]octacos-17-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-hydroxypentatriacont-4-en-2-yl]octacos-17-enamide (PubChem CID 165257128) has the molecular formula C75H143NO13 and a molecular weight of 1266.96 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-hydroxypentatriacont-4-en-2-yl]octacos-17-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-hydroxypentatriacont-4-en-2-yl]octacos-17-enamide
• PubChem CID: 165257128
• Molecular Formula: C75H143NO13
• Molecular Weight: 1266.96 g/mol
• Exact Mass: 1266.06
• 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-hydroxypentatriacont-4-en-2-yl]octacos-17-enamide
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H143NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-35-36-38-40-42-44-46-48-50-52-54-56-58-64(79)63(62-86-74-72(85)70(83)73(66(61-78)88-74)89-75-71(84)69(82)68(81)65(60-77)87-75)76-67(80)59-57-55-53-51-49-47-45-43-41-39-37-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,56,58,63-66,68-75,77-79,81-85H,3-21,23,25-55,57,59-62H2,1-2H3,(H,76,80)/b24-22-,58-56+
• InChIKey: MSBKDAFDZSUDRD-MOPABIOBSA-N
• XLogP: 16.30
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 64
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1266.96
LogP ≤ 5	16.30
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-hydroxypentatriacont-4-en-2-yl]octacos-17-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-hydroxypentatriacont-4-en-2-yl]octacos-17-enamide (CID 165257128) 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-hydroxypentatriacont-4-en-2-yl]octacos-17-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-hydroxypentatriacont-4-en-2-yl]octacos-17-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-hydroxypentatriacont-4-en-2-yl]octacos-17-enamide is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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-hydroxypentatriacont-4-en-2-yl]octacos-17-enamide?

The InChIKey is MSBKDAFDZSUDRD-MOPABIOBSA-N. The full InChI is InChI=1S/C75H143NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-35-36-38-40-42-44-46-48-50-52-54-56-58-64(79)63(62-86-74-72(85)70(83)73(66(61-78)88-74)89-75-71(84)69(82)68(81)65(60-77)87-75)76-67(80)59-57-55-53-51-49-47-45-43-41-39-37-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,56,58,63-66,68-75,77-79,81-85H,3-21,23,25-55,57,59-62H2,1-2H3,(H,76,80)/b24-22-,58-56+.

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-hydroxypentatriacont-4-en-2-yl]octacos-17-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-hydroxypentatriacont-4-en-2-yl]octacos-17-enamide has a molecular weight of 1266.96 g/mol, XLogP of 16.30, 64 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-hydroxypentatriacont-4-en-2-yl]octacos-17-enamide is sourced from PubChem (CID 165257128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).