(21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]dotetraconta-21,24-dienamide

C75H143NO8 — CID 138258098

About (21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]dotetraconta-21,24-dienamide

(21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]dotetraconta-21,24-dienamide (PubChem CID 138258098) has the molecular formula C75H143NO8 and a molecular weight of 1186.97 g/mol. Its IUPAC name is (21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]dotetraconta-21,24-dienamide.

Molecular Properties

• Compound Name: (21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]dotetraconta-21,24-dienamide
• PubChem CID: 138258098
• Molecular Formula: C75H143NO8
• Molecular Weight: 1186.97 g/mol
• Exact Mass: 1186.08
• IUPAC Name: (21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]dotetraconta-21,24-dienamide
• SMILES: CCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H143NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-71(79)76-68(67-83-75-74(82)73(81)72(80)70(66-77)84-75)69(78)64-62-60-58-56-54-52-50-48-46-44-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34-35,62,64,68-70,72-75,77-78,80-82H,3-30,33,36-61,63,65-67H2,1-2H3,(H,76,79)/b32-31-,35-34-,64-62+
• InChIKey: RZLYBZSLZKATDC-SQNIEXJPSA-N
• XLogP: 20.59
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 66
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.97
LogP ≤ 5	20.59
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 (21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]dotetraconta-21,24-dienamide?

The IUPAC name of (21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]dotetraconta-21,24-dienamide (CID 138258098) is (21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]dotetraconta-21,24-dienamide.

What is the SMILES notation for (21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]dotetraconta-21,24-dienamide?

The canonical SMILES for (21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]dotetraconta-21,24-dienamide is CCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]dotetraconta-21,24-dienamide?

The InChIKey is RZLYBZSLZKATDC-SQNIEXJPSA-N. The full InChI is InChI=1S/C75H143NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-71(79)76-68(67-83-75-74(82)73(81)72(80)70(66-77)84-75)69(78)64-62-60-58-56-54-52-50-48-46-44-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34-35,62,64,68-70,72-75,77-78,80-82H,3-30,33,36-61,63,65-67H2,1-2H3,(H,76,79)/b32-31-,35-34-,64-62+.

What are the key properties of (21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]dotetraconta-21,24-dienamide?

(21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]dotetraconta-21,24-dienamide has a molecular weight of 1186.97 g/mol, XLogP of 20.59, 66 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]dotetraconta-21,24-dienamide is sourced from PubChem (CID 138258098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).