(Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctatriacont-21-enamide

C62H117NO10 — CID 138254298

About (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctatriacont-21-enamide

(Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctatriacont-21-enamide (PubChem CID 138254298) has the molecular formula C62H117NO10 and a molecular weight of 1036.61 g/mol. Its IUPAC name is (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctatriacont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctatriacont-21-enamide
• PubChem CID: 138254298
• Molecular Formula: C62H117NO10
• Molecular Weight: 1036.61 g/mol
• Exact Mass: 1035.87
• IUPAC Name: (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctatriacont-21-enamide
• SMILES: CCCCC/C=C/CC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H117NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-55(66)61(71)63-53(52-72-62-60(70)59(69)58(68)56(51-64)73-62)57(67)54(65)49-47-45-43-41-39-16-14-12-10-8-6-4-2/h12,14,25-26,41,43,53-60,62,64-70H,3-11,13,15-24,27-40,42,44-52H2,1-2H3,(H,63,71)/b14-12+,26-25-,43-41+
• InChIKey: RNYJHLYIBDQFQY-ZPZOLXRRSA-N
• XLogP: 13.46
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 53
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.61
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctatriacont-21-enamide?

The IUPAC name of (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctatriacont-21-enamide (CID 138254298) is (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctatriacont-21-enamide.

What is the SMILES notation for (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctatriacont-21-enamide?

The canonical SMILES for (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctatriacont-21-enamide is CCCCC/C=C/CC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctatriacont-21-enamide?

The InChIKey is RNYJHLYIBDQFQY-ZPZOLXRRSA-N. The full InChI is InChI=1S/C62H117NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-55(66)61(71)63-53(52-72-62-60(70)59(69)58(68)56(51-64)73-62)57(67)54(65)49-47-45-43-41-39-16-14-12-10-8-6-4-2/h12,14,25-26,41,43,53-60,62,64-70H,3-11,13,15-24,27-40,42,44-52H2,1-2H3,(H,63,71)/b14-12+,26-25-,43-41+.

What are the key properties of (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctatriacont-21-enamide?

(Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctatriacont-21-enamide has a molecular weight of 1036.61 g/mol, XLogP of 13.46, 53 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctatriacont-21-enamide is sourced from PubChem (CID 138254298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).