(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-hydroxytritriaconta-4,8-dien-2-yl]heptadec-9-enamide

C62H115NO13 — CID 165207401

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-hydroxytritriaconta-4,8-dien-2-yl]heptadec-9-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-hydroxytritriaconta-4,8-dien-2-yl]heptadec-9-enamide (PubChem CID 165207401) has the molecular formula C62H115NO13 and a molecular weight of 1082.60 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-hydroxytritriaconta-4,8-dien-2-yl]heptadec-9-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-hydroxytritriaconta-4,8-dien-2-yl]heptadec-9-enamide
• PubChem CID: 165207401
• Molecular Formula: C62H115NO13
• Molecular Weight: 1082.60 g/mol
• Exact Mass: 1081.84
• 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-hydroxytritriaconta-4,8-dien-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/CC/C=C/CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H115NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-51(66)50(63-54(67)46-44-42-40-38-36-34-18-16-14-12-10-8-6-4-2)49-73-61-59(72)57(70)60(53(48-65)75-61)76-62-58(71)56(69)55(68)52(47-64)74-62/h16,18,35,37,43,45,50-53,55-62,64-66,68-72H,3-15,17,19-34,36,38-42,44,46-49H2,1-2H3,(H,63,67)/b18-16-,37-35+,45-43+
• InChIKey: FCOGLZIRYYQTOH-SCCADLJYSA-N
• XLogP: 11.01
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 50
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1082.60
LogP ≤ 5	11.01
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-hydroxytritriaconta-4,8-dien-2-yl]heptadec-9-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-hydroxytritriaconta-4,8-dien-2-yl]heptadec-9-enamide (CID 165207401) 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-hydroxytritriaconta-4,8-dien-2-yl]heptadec-9-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-hydroxytritriaconta-4,8-dien-2-yl]heptadec-9-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-hydroxytritriaconta-4,8-dien-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/CC/C=C/CCCCCCCCCCCCCCCCCCCCCCCC.

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-hydroxytritriaconta-4,8-dien-2-yl]heptadec-9-enamide?

The InChIKey is FCOGLZIRYYQTOH-SCCADLJYSA-N. The full InChI is InChI=1S/C62H115NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-51(66)50(63-54(67)46-44-42-40-38-36-34-18-16-14-12-10-8-6-4-2)49-73-61-59(72)57(70)60(53(48-65)75-61)76-62-58(71)56(69)55(68)52(47-64)74-62/h16,18,35,37,43,45,50-53,55-62,64-66,68-72H,3-15,17,19-34,36,38-42,44,46-49H2,1-2H3,(H,63,67)/b18-16-,37-35+,45-43+.

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-hydroxytritriaconta-4,8-dien-2-yl]heptadec-9-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-hydroxytritriaconta-4,8-dien-2-yl]heptadec-9-enamide has a molecular weight of 1082.60 g/mol, XLogP of 11.01, 50 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-hydroxytritriaconta-4,8-dien-2-yl]heptadec-9-enamide is sourced from PubChem (CID 165207401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).