(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8,12-trien-2-yl]pentadec-9-enamide

C47H85NO8 — CID 138122989

About (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8,12-trien-2-yl]pentadec-9-enamide

(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8,12-trien-2-yl]pentadec-9-enamide (PubChem CID 138122989) has the molecular formula C47H85NO8 and a molecular weight of 792.20 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8,12-trien-2-yl]pentadec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8,12-trien-2-yl]pentadec-9-enamide
• PubChem CID: 138122989
• Molecular Formula: C47H85NO8
• Molecular Weight: 792.20 g/mol
• Exact Mass: 791.63
• IUPAC Name: (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8,12-trien-2-yl]pentadec-9-enamide
• SMILES: CCCCC/C=C\CCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C47H85NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-41(50)40(39-55-47-46(54)45(53)44(52)42(38-49)56-47)48-43(51)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h12,14,22-23,26,28,34,36,40-42,44-47,49-50,52-54H,3-11,13,15-21,24-25,27,29-33,35,37-39H2,1-2H3,(H,48,51)/b14-12-,23-22+,28-26+,36-34+
• InChIKey: AWLMHOKSHLYIQN-NRWJBBRNSA-N
• XLogP: 9.45
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.20
LogP ≤ 5	9.45
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,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8,12-trien-2-yl]pentadec-9-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8,12-trien-2-yl]pentadec-9-enamide (CID 138122989) is (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8,12-trien-2-yl]pentadec-9-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8,12-trien-2-yl]pentadec-9-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8,12-trien-2-yl]pentadec-9-enamide is CCCCC/C=C\CCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8,12-trien-2-yl]pentadec-9-enamide?

The InChIKey is AWLMHOKSHLYIQN-NRWJBBRNSA-N. The full InChI is InChI=1S/C47H85NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-41(50)40(39-55-47-46(54)45(53)44(52)42(38-49)56-47)48-43(51)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h12,14,22-23,26,28,34,36,40-42,44-47,49-50,52-54H,3-11,13,15-21,24-25,27,29-33,35,37-39H2,1-2H3,(H,48,51)/b14-12-,23-22+,28-26+,36-34+.

What are the key properties of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8,12-trien-2-yl]pentadec-9-enamide?

(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8,12-trien-2-yl]pentadec-9-enamide has a molecular weight of 792.20 g/mol, XLogP of 9.45, 37 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8,12-trien-2-yl]pentadec-9-enamide is sourced from PubChem (CID 138122989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).