N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]tridecanamide

C45H85NO8 — CID 138135832

About N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]tridecanamide

N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]tridecanamide (PubChem CID 138135832) has the molecular formula C45H85NO8 and a molecular weight of 768.17 g/mol. Its IUPAC name is N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]tridecanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]tridecanamide
• PubChem CID: 138135832
• Molecular Formula: C45H85NO8
• Molecular Weight: 768.17 g/mol
• Exact Mass: 767.63
• IUPAC Name: N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]tridecanamide
• SMILES: CCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C45H85NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-39(48)38(37-53-45-44(52)43(51)42(50)40(36-47)54-45)46-41(49)35-33-31-29-27-14-12-10-8-6-4-2/h25-26,32,34,38-40,42-45,47-48,50-52H,3-24,27-31,33,35-37H2,1-2H3,(H,46,49)/b26-25+,34-32+
• InChIKey: CKFYCAYVEZQAAU-KQUIFQPRSA-N
• XLogP: 9.11
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.17
LogP ≤ 5	9.11
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)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]tridecanamide?

The IUPAC name of N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]tridecanamide (CID 138135832) is N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]tridecanamide.

What is the SMILES notation for N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]tridecanamide?

The canonical SMILES for N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]tridecanamide is CCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCC.

What is the InChIKey of N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]tridecanamide?

The InChIKey is CKFYCAYVEZQAAU-KQUIFQPRSA-N. The full InChI is InChI=1S/C45H85NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-39(48)38(37-53-45-44(52)43(51)42(50)40(36-47)54-45)46-41(49)35-33-31-29-27-14-12-10-8-6-4-2/h25-26,32,34,38-40,42-45,47-48,50-52H,3-24,27-31,33,35-37H2,1-2H3,(H,46,49)/b26-25+,34-32+.

What are the key properties of N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]tridecanamide?

N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]tridecanamide has a molecular weight of 768.17 g/mol, XLogP of 9.11, 37 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]tridecanamide is sourced from PubChem (CID 138135832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).