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

C46H85NO10 — CID 138265150

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

(Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-8,12-dien-2-yl]-2-hydroxydodec-5-enamide (PubChem CID 138265150) has the molecular formula C46H85NO10 and a molecular weight of 812.18 g/mol. Its IUPAC name is (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-8,12-dien-2-yl]-2-hydroxydodec-5-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-8,12-dien-2-yl]-2-hydroxydodec-5-enamide
• PubChem CID: 138265150
• Molecular Formula: C46H85NO10
• Molecular Weight: 812.18 g/mol
• Exact Mass: 811.62
• IUPAC Name: (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-8,12-dien-2-yl]-2-hydroxydodec-5-enamide
• SMILES: CCCCCC/C=C\CCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H85NO10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-38(49)41(51)37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)47-45(55)39(50)34-32-30-27-12-10-8-6-4-2/h22-23,26-28,30,37-44,46,48-54H,3-21,24-25,29,31-36H2,1-2H3,(H,47,55)/b23-22+,28-26+,30-27-
• InChIKey: SUZANOVBYFZSFX-XMCLVEIGSA-N
• XLogP: 7.22
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.18
LogP ≤ 5	7.22
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]oxyoctacosa-8,12-dien-2-yl]-2-hydroxydodec-5-enamide?

The IUPAC name of (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-8,12-dien-2-yl]-2-hydroxydodec-5-enamide (CID 138265150) is (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-8,12-dien-2-yl]-2-hydroxydodec-5-enamide.

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

The canonical SMILES for (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-8,12-dien-2-yl]-2-hydroxydodec-5-enamide is CCCCCC/C=C\CCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCC.

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

The InChIKey is SUZANOVBYFZSFX-XMCLVEIGSA-N. The full InChI is InChI=1S/C46H85NO10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-38(49)41(51)37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)47-45(55)39(50)34-32-30-27-12-10-8-6-4-2/h22-23,26-28,30,37-44,46,48-54H,3-21,24-25,29,31-36H2,1-2H3,(H,47,55)/b23-22+,28-26+,30-27-.

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

(Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-8,12-dien-2-yl]-2-hydroxydodec-5-enamide has a molecular weight of 812.18 g/mol, XLogP of 7.22, 37 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]oxyoctacosa-8,12-dien-2-yl]-2-hydroxydodec-5-enamide is sourced from PubChem (CID 138265150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).