N-[(E,2S,3R)-3-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pentanamide

C30H57NO8 — CID 90448459

About N-[(E,2S,3R)-3-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pentanamide

N-[(E,2S,3R)-3-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pentanamide (PubChem CID 90448459) has the molecular formula C30H57NO8 and a molecular weight of 559.79 g/mol. Its IUPAC name is N-[(E,2S,3R)-3-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pentanamide.

Molecular Properties

• Compound Name: N-[(E,2S,3R)-3-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pentanamide
• PubChem CID: 90448459
• Molecular Formula: C30H57NO8
• Molecular Weight: 559.79 g/mol
• Exact Mass: 559.41
• IUPAC Name: N-[(E,2S,3R)-3-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pentanamide
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](OC)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCC
• InChI: InChI=1S/C30H57NO8/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-24(37-3)23(31-26(33)20-7-5-2)22-38-30-29(36)28(35)27(34)25(21-32)39-30/h18-19,23-25,27-30,32,34-36H,4-17,20-22H2,1-3H3,(H,31,33)/b19-18+/t23-,24+,25?,27?,28?,29?,30?/m0/s1
• InChIKey: BZDJNMKCWQRPPI-WJLWMUMISA-N
• XLogP: 3.75
• TPSA: 137.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.79
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	5
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-[(E,2S,3R)-3-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pentanamide?

The IUPAC name of N-[(E,2S,3R)-3-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pentanamide (CID 90448459) is N-[(E,2S,3R)-3-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pentanamide.

What is the SMILES notation for N-[(E,2S,3R)-3-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pentanamide?

The canonical SMILES for N-[(E,2S,3R)-3-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pentanamide is CCCCCCCCCCCCC/C=C/[C@@H](OC)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCC.

What is the InChIKey of N-[(E,2S,3R)-3-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pentanamide?

The InChIKey is BZDJNMKCWQRPPI-WJLWMUMISA-N. The full InChI is InChI=1S/C30H57NO8/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-24(37-3)23(31-26(33)20-7-5-2)22-38-30-29(36)28(35)27(34)25(21-32)39-30/h18-19,23-25,27-30,32,34-36H,4-17,20-22H2,1-3H3,(H,31,33)/b19-18+/t23-,24+,25?,27?,28?,29?,30?/m0/s1.

What are the key properties of N-[(E,2S,3R)-3-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pentanamide?

N-[(E,2S,3R)-3-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pentanamide has a molecular weight of 559.79 g/mol, XLogP of 3.75, 23 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,2S,3R)-3-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pentanamide is sourced from PubChem (CID 90448459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).