(Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8-dien-2-yl]tetracos-13-enamide

C67H125NO13 — CID 165300692

About (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8-dien-2-yl]tetracos-13-enamide

(Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8-dien-2-yl]tetracos-13-enamide (PubChem CID 165300692) has the molecular formula C67H125NO13 and a molecular weight of 1152.73 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8-dien-2-yl]tetracos-13-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8-dien-2-yl]tetracos-13-enamide
• PubChem CID: 165300692
• Molecular Formula: C67H125NO13
• Molecular Weight: 1152.73 g/mol
• Exact Mass: 1151.92
• IUPAC Name: (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8-dien-2-yl]tetracos-13-enamide
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C67H125NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-32-34-36-38-40-42-44-46-48-50-56(71)55(54-78-66-64(77)62(75)65(58(53-70)80-66)81-67-63(76)61(74)60(73)57(52-69)79-67)68-59(72)51-49-47-45-43-41-39-37-35-33-30-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,40,42,48,50,55-58,60-67,69-71,73-77H,3-21,23,25-39,41,43-47,49,51-54H2,1-2H3,(H,68,72)/b24-22-,42-40+,50-48+
• InChIKey: UCDOGTVMYLBKHS-IGMHNBMKSA-N
• XLogP: 12.96
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 55
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1152.73
LogP ≤ 5	12.96
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-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8-dien-2-yl]tetracos-13-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8-dien-2-yl]tetracos-13-enamide (CID 165300692) is (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8-dien-2-yl]tetracos-13-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8-dien-2-yl]tetracos-13-enamide?

The canonical SMILES for (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8-dien-2-yl]tetracos-13-enamide is CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8-dien-2-yl]tetracos-13-enamide?

The InChIKey is UCDOGTVMYLBKHS-IGMHNBMKSA-N. The full InChI is InChI=1S/C67H125NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-32-34-36-38-40-42-44-46-48-50-56(71)55(54-78-66-64(77)62(75)65(58(53-70)80-66)81-67-63(76)61(74)60(73)57(52-69)79-67)68-59(72)51-49-47-45-43-41-39-37-35-33-30-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,40,42,48,50,55-58,60-67,69-71,73-77H,3-21,23,25-39,41,43-47,49,51-54H2,1-2H3,(H,68,72)/b24-22-,42-40+,50-48+.

What are the key properties of (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8-dien-2-yl]tetracos-13-enamide?

(Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8-dien-2-yl]tetracos-13-enamide has a molecular weight of 1152.73 g/mol, XLogP of 12.96, 55 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8-dien-2-yl]tetracos-13-enamide is sourced from PubChem (CID 165300692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).