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

C70H133NO10 — CID 138248647

About (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-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]oxyhexacosa-8,12-dien-2-yl]-2-hydroxyoctatriacont-21-enamide (PubChem CID 138248647) has the molecular formula C70H133NO10 and a molecular weight of 1148.83 g/mol. Its IUPAC name is (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-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]oxyhexacosa-8,12-dien-2-yl]-2-hydroxyoctatriacont-21-enamide
• PubChem CID: 138248647
• Molecular Formula: C70H133NO10
• Molecular Weight: 1148.83 g/mol
• Exact Mass: 1147.99
• IUPAC Name: (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-8,12-dien-2-yl]-2-hydroxyoctatriacont-21-enamide
• SMILES: CCCCCCCCCCCCC/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/C70H133NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-58-63(74)69(79)71-61(60-80-70-68(78)67(77)66(76)64(59-72)81-70)65(75)62(73)57-55-53-51-49-47-45-43-41-39-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,41,43,49,51,61-68,70,72-78H,3-28,31-40,42,44-48,50,52-60H2,1-2H3,(H,71,79)/b30-29-,43-41+,51-49+
• InChIKey: QWSHDVRVFQVLGR-HVARZGILSA-N
• XLogP: 16.58
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 61
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.83
LogP ≤ 5	16.58
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]oxyhexacosa-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]oxyhexacosa-8,12-dien-2-yl]-2-hydroxyoctatriacont-21-enamide (CID 138248647) is (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-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]oxyhexacosa-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]oxyhexacosa-8,12-dien-2-yl]-2-hydroxyoctatriacont-21-enamide is CCCCCCCCCCCCC/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]oxyhexacosa-8,12-dien-2-yl]-2-hydroxyoctatriacont-21-enamide?

The InChIKey is QWSHDVRVFQVLGR-HVARZGILSA-N. The full InChI is InChI=1S/C70H133NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-58-63(74)69(79)71-61(60-80-70-68(78)67(77)66(76)64(59-72)81-70)65(75)62(73)57-55-53-51-49-47-45-43-41-39-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,41,43,49,51,61-68,70,72-78H,3-28,31-40,42,44-48,50,52-60H2,1-2H3,(H,71,79)/b30-29-,43-41+,51-49+.

What are the key properties of (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-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]oxyhexacosa-8,12-dien-2-yl]-2-hydroxyoctatriacont-21-enamide has a molecular weight of 1148.83 g/mol, XLogP of 16.58, 61 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]oxyhexacosa-8,12-dien-2-yl]-2-hydroxyoctatriacont-21-enamide is sourced from PubChem (CID 138248647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).