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

C61H115NO8 — CID 138290309

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

(Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]tetracont-21-enamide (PubChem CID 138290309) has the molecular formula C61H115NO8 and a molecular weight of 990.59 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]tetracont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]tetracont-21-enamide
• PubChem CID: 138290309
• Molecular Formula: C61H115NO8
• Molecular Weight: 990.59 g/mol
• Exact Mass: 989.86
• IUPAC Name: (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]tetracont-21-enamide
• SMILES: CCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H115NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-57(65)62-54(53-69-61-60(68)59(67)58(66)56(52-63)70-61)55(64)50-48-46-44-42-14-12-10-8-6-4-2/h14,26-27,42,48,50,54-56,58-61,63-64,66-68H,3-13,15-25,28-41,43-47,49,51-53H2,1-2H3,(H,62,65)/b27-26-,42-14+,50-48+
• InChIKey: WPCMBPMZKABIMV-GKGQTFMVSA-N
• XLogP: 15.13
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 52
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.59
LogP ≤ 5	15.13
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]oxypentadeca-4,8-dien-2-yl]tetracont-21-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]tetracont-21-enamide (CID 138290309) is (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]tetracont-21-enamide.

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

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

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

The InChIKey is WPCMBPMZKABIMV-GKGQTFMVSA-N. The full InChI is InChI=1S/C61H115NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-57(65)62-54(53-69-61-60(68)59(67)58(66)56(52-63)70-61)55(64)50-48-46-44-42-14-12-10-8-6-4-2/h14,26-27,42,48,50,54-56,58-61,63-64,66-68H,3-13,15-25,28-41,43-47,49,51-53H2,1-2H3,(H,62,65)/b27-26-,42-14+,50-48+.

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

(Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]tetracont-21-enamide has a molecular weight of 990.59 g/mol, XLogP of 15.13, 52 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]oxypentadeca-4,8-dien-2-yl]tetracont-21-enamide is sourced from PubChem (CID 138290309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).