(Z)-N-[(4E,8E)-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-hydroxytriaconta-4,8-dien-2-yl]octacos-17-enamide

C76H141NO18 — CID 165191191

About (Z)-N-[(4E,8E)-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-hydroxytriaconta-4,8-dien-2-yl]octacos-17-enamide

(Z)-N-[(4E,8E)-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-hydroxytriaconta-4,8-dien-2-yl]octacos-17-enamide (PubChem CID 165191191) has the molecular formula C76H141NO18 and a molecular weight of 1356.95 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-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-hydroxytriaconta-4,8-dien-2-yl]octacos-17-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-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-hydroxytriaconta-4,8-dien-2-yl]octacos-17-enamide
• PubChem CID: 165191191
• Molecular Formula: C76H141NO18
• Molecular Weight: 1356.95 g/mol
• Exact Mass: 1356.01
• IUPAC Name: (Z)-N-[(4E,8E)-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-hydroxytriaconta-4,8-dien-2-yl]octacos-17-enamide
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C76H141NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-60(81)59(77-64(82)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)58-90-74-70(88)67(85)72(62(56-79)92-74)95-76-71(89)68(86)73(63(57-80)93-76)94-75-69(87)66(84)65(83)61(55-78)91-75/h22,24,43,45,51,53,59-63,65-76,78-81,83-89H,3-21,23,25-42,44,46-50,52,54-58H2,1-2H3,(H,77,82)/b24-22-,45-43+,53-51+
• InChIKey: BPNLNSKLFWGSMN-GAQDKDOUSA-N
• XLogP: 11.95
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 61
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1356.95
LogP ≤ 5	11.95
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 (Z)-N-[(4E,8E)-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-hydroxytriaconta-4,8-dien-2-yl]octacos-17-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-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-hydroxytriaconta-4,8-dien-2-yl]octacos-17-enamide (CID 165191191) is (Z)-N-[(4E,8E)-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-hydroxytriaconta-4,8-dien-2-yl]octacos-17-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E)-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-hydroxytriaconta-4,8-dien-2-yl]octacos-17-enamide?

The canonical SMILES for (Z)-N-[(4E,8E)-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-hydroxytriaconta-4,8-dien-2-yl]octacos-17-enamide is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E)-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-hydroxytriaconta-4,8-dien-2-yl]octacos-17-enamide?

The InChIKey is BPNLNSKLFWGSMN-GAQDKDOUSA-N. The full InChI is InChI=1S/C76H141NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-60(81)59(77-64(82)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)58-90-74-70(88)67(85)72(62(56-79)92-74)95-76-71(89)68(86)73(63(57-80)93-76)94-75-69(87)66(84)65(83)61(55-78)91-75/h22,24,43,45,51,53,59-63,65-76,78-81,83-89H,3-21,23,25-42,44,46-50,52,54-58H2,1-2H3,(H,77,82)/b24-22-,45-43+,53-51+.

What are the key properties of (Z)-N-[(4E,8E)-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-hydroxytriaconta-4,8-dien-2-yl]octacos-17-enamide?

(Z)-N-[(4E,8E)-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-hydroxytriaconta-4,8-dien-2-yl]octacos-17-enamide has a molecular weight of 1356.95 g/mol, XLogP of 11.95, 61 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E)-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-hydroxytriaconta-4,8-dien-2-yl]octacos-17-enamide is sourced from PubChem (CID 165191191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).