N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexatriacontanamide

C75H143NO8 — CID 164507685

About N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexatriacontanamide

N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexatriacontanamide (PubChem CID 164507685) has the molecular formula C75H143NO8 and a molecular weight of 1186.97 g/mol. Its IUPAC name is N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexatriacontanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexatriacontanamide
• PubChem CID: 164507685
• Molecular Formula: C75H143NO8
• Molecular Weight: 1186.97 g/mol
• Exact Mass: 1186.08
• IUPAC Name: N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexatriacontanamide
• SMILES: CCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H143NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-35-36-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-71(79)76-68(67-83-75-74(82)73(81)72(80)70(66-77)84-75)69(78)64-62-60-58-56-54-52-50-48-46-44-42-40-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h46,48,54,56,62,64,68-70,72-75,77-78,80-82H,3-45,47,49-53,55,57-61,63,65-67H2,1-2H3,(H,76,79)/b48-46+,56-54+,64-62+
• InChIKey: ZULNMUCVRWPAME-NIVOHKKRSA-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 N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexatriacontanamide?

The IUPAC name of N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexatriacontanamide (CID 164507685) is N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexatriacontanamide.

What is the SMILES notation for N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexatriacontanamide?

The canonical SMILES for N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexatriacontanamide is CCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexatriacontanamide?

The InChIKey is ZULNMUCVRWPAME-NIVOHKKRSA-N. The full InChI is InChI=1S/C75H143NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-35-36-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-71(79)76-68(67-83-75-74(82)73(81)72(80)70(66-77)84-75)69(78)64-62-60-58-56-54-52-50-48-46-44-42-40-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h46,48,54,56,62,64,68-70,72-75,77-78,80-82H,3-45,47,49-53,55,57-61,63,65-67H2,1-2H3,(H,76,79)/b48-46+,56-54+,64-62+.

What are the key properties of N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexatriacontanamide?

N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexatriacontanamide 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 N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytritriaconta-4,8,12-trien-2-yl]hexatriacontanamide is sourced from PubChem (CID 164507685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).