N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-8,12-dien-2-yl]-2-hydroxyhexatriacontanamide

C65H125NO10 — CID 138191623

About N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-8,12-dien-2-yl]-2-hydroxyhexatriacontanamide

N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-8,12-dien-2-yl]-2-hydroxyhexatriacontanamide (PubChem CID 138191623) has the molecular formula C65H125NO10 and a molecular weight of 1080.71 g/mol. Its IUPAC name is N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-8,12-dien-2-yl]-2-hydroxyhexatriacontanamide.

Molecular Properties

• Compound Name: N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-8,12-dien-2-yl]-2-hydroxyhexatriacontanamide
• PubChem CID: 138191623
• Molecular Formula: C65H125NO10
• Molecular Weight: 1080.71 g/mol
• Exact Mass: 1079.93
• IUPAC Name: N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-8,12-dien-2-yl]-2-hydroxyhexatriacontanamide
• SMILES: CCCCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H125NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-58(69)64(74)66-56(55-75-65-63(73)62(72)61(71)59(54-67)76-65)60(70)57(68)52-50-48-46-44-42-40-38-36-20-18-16-14-12-10-8-6-4-2/h36,38,44,46,56-63,65,67-73H,3-35,37,39-43,45,47-55H2,1-2H3,(H,66,74)/b38-36+,46-44+
• InChIKey: KBBXSABPLRRBDU-QSPZKHEASA-N
• XLogP: 14.86
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 57
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.71
LogP ≤ 5	14.86
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 N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-8,12-dien-2-yl]-2-hydroxyhexatriacontanamide?

The IUPAC name of N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-8,12-dien-2-yl]-2-hydroxyhexatriacontanamide (CID 138191623) is N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-8,12-dien-2-yl]-2-hydroxyhexatriacontanamide.

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

The canonical SMILES for N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-8,12-dien-2-yl]-2-hydroxyhexatriacontanamide is CCCCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is KBBXSABPLRRBDU-QSPZKHEASA-N. The full InChI is InChI=1S/C65H125NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-58(69)64(74)66-56(55-75-65-63(73)62(72)61(71)59(54-67)76-65)60(70)57(68)52-50-48-46-44-42-40-38-36-20-18-16-14-12-10-8-6-4-2/h36,38,44,46,56-63,65,67-73H,3-35,37,39-43,45,47-55H2,1-2H3,(H,66,74)/b38-36+,46-44+.

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

N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-8,12-dien-2-yl]-2-hydroxyhexatriacontanamide has a molecular weight of 1080.71 g/mol, XLogP of 14.86, 57 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-8,12-dien-2-yl]-2-hydroxyhexatriacontanamide is sourced from PubChem (CID 138191623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).