(21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-8,12-dien-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide

C67H125NO10 — CID 138258689

About (21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-8,12-dien-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide

(21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-8,12-dien-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide (PubChem CID 138258689) has the molecular formula C67H125NO10 and a molecular weight of 1104.73 g/mol. Its IUPAC name is (21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-8,12-dien-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide.

Molecular Properties

• Compound Name: (21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-8,12-dien-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide
• PubChem CID: 138258689
• Molecular Formula: C67H125NO10
• Molecular Weight: 1104.73 g/mol
• Exact Mass: 1103.93
• IUPAC Name: (21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-8,12-dien-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CC/C=C/CCCCCCCCCCCC
• InChI: InChI=1S/C67H125NO10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-60(71)66(76)68-58(57-77-67-65(75)64(74)63(73)61(56-69)78-67)62(72)59(70)54-52-50-48-46-44-42-40-38-36-22-20-18-16-14-12-10-8-6-4-2/h23-24,26-27,38,40,46,48,58-65,67,69-75H,3-22,25,28-37,39,41-45,47,49-57H2,1-2H3,(H,68,76)/b24-23-,27-26-,40-38+,48-46+
• InChIKey: SBGSMMKBFWCXEU-VOUQZWAISA-N
• XLogP: 15.19
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 57
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.73
LogP ≤ 5	15.19
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 (21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-8,12-dien-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide?

The IUPAC name of (21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-8,12-dien-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide (CID 138258689) is (21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-8,12-dien-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide.

What is the SMILES notation for (21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-8,12-dien-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide?

The canonical SMILES for (21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-8,12-dien-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CC/C=C/CCCCCCCCCCCC.

What is the InChIKey of (21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-8,12-dien-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide?

The InChIKey is SBGSMMKBFWCXEU-VOUQZWAISA-N. The full InChI is InChI=1S/C67H125NO10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-60(71)66(76)68-58(57-77-67-65(75)64(74)63(73)61(56-69)78-67)62(72)59(70)54-52-50-48-46-44-42-40-38-36-22-20-18-16-14-12-10-8-6-4-2/h23-24,26-27,38,40,46,48,58-65,67,69-75H,3-22,25,28-37,39,41-45,47,49-57H2,1-2H3,(H,68,76)/b24-23-,27-26-,40-38+,48-46+.

What are the key properties of (21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-8,12-dien-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide?

(21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-8,12-dien-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide has a molecular weight of 1104.73 g/mol, XLogP of 15.19, 57 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-8,12-dien-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide is sourced from PubChem (CID 138258689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).