(Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octatriacont-21-enamide

C62H117NO8 — CID 138216817

About (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octatriacont-21-enamide

(Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octatriacont-21-enamide (PubChem CID 138216817) has the molecular formula C62H117NO8 and a molecular weight of 1004.62 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octatriacont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octatriacont-21-enamide
• PubChem CID: 138216817
• Molecular Formula: C62H117NO8
• Molecular Weight: 1004.62 g/mol
• Exact Mass: 1003.88
• IUPAC Name: (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octatriacont-21-enamide
• SMILES: CCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H117NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-58(66)63-55(54-70-62-61(69)60(68)59(67)57(53-64)71-62)56(65)51-49-47-45-43-41-39-16-14-12-10-8-6-4-2/h25-26,41,43,49,51,55-57,59-62,64-65,67-69H,3-24,27-40,42,44-48,50,52-54H2,1-2H3,(H,63,66)/b26-25-,43-41+,51-49+
• InChIKey: NBMBVRUSKAAFFI-MCHVYFPCSA-N
• XLogP: 15.52
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 53
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.62
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octatriacont-21-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octatriacont-21-enamide (CID 138216817) is (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octatriacont-21-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octatriacont-21-enamide?

The canonical SMILES for (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octatriacont-21-enamide is CCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octatriacont-21-enamide?

The InChIKey is NBMBVRUSKAAFFI-MCHVYFPCSA-N. The full InChI is InChI=1S/C62H117NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-58(66)63-55(54-70-62-61(69)60(68)59(67)57(53-64)71-62)56(65)51-49-47-45-43-41-39-16-14-12-10-8-6-4-2/h25-26,41,43,49,51,55-57,59-62,64-65,67-69H,3-24,27-40,42,44-48,50,52-54H2,1-2H3,(H,63,66)/b26-25-,43-41+,51-49+.

What are the key properties of (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octatriacont-21-enamide?

(Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octatriacont-21-enamide has a molecular weight of 1004.62 g/mol, XLogP of 15.52, 53 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octatriacont-21-enamide is sourced from PubChem (CID 138216817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).