(Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8-dien-2-yl]octadec-11-enamide

C48H89NO8 — CID 138129787

About (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8-dien-2-yl]octadec-11-enamide

(Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8-dien-2-yl]octadec-11-enamide (PubChem CID 138129787) has the molecular formula C48H89NO8 and a molecular weight of 808.24 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8-dien-2-yl]octadec-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8-dien-2-yl]octadec-11-enamide
• PubChem CID: 138129787
• Molecular Formula: C48H89NO8
• Molecular Weight: 808.24 g/mol
• Exact Mass: 807.66
• IUPAC Name: (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8-dien-2-yl]octadec-11-enamide
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H89NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(51)41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)49-44(52)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h14,16,27,29,35,37,41-43,45-48,50-51,53-55H,3-13,15,17-26,28,30-34,36,38-40H2,1-2H3,(H,49,52)/b16-14-,29-27+,37-35+
• InChIKey: BRODPBFXOZKGMK-POXOJDLISA-N
• XLogP: 10.06
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.24
LogP ≤ 5	10.06
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)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8-dien-2-yl]octadec-11-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8-dien-2-yl]octadec-11-enamide (CID 138129787) is (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8-dien-2-yl]octadec-11-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8-dien-2-yl]octadec-11-enamide?

The canonical SMILES for (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8-dien-2-yl]octadec-11-enamide is CCCCCC/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8-dien-2-yl]octadec-11-enamide?

The InChIKey is BRODPBFXOZKGMK-POXOJDLISA-N. The full InChI is InChI=1S/C48H89NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(51)41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)49-44(52)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h14,16,27,29,35,37,41-43,45-48,50-51,53-55H,3-13,15,17-26,28,30-34,36,38-40H2,1-2H3,(H,49,52)/b16-14-,29-27+,37-35+.

What are the key properties of (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8-dien-2-yl]octadec-11-enamide?

(Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8-dien-2-yl]octadec-11-enamide has a molecular weight of 808.24 g/mol, XLogP of 10.06, 39 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-4,8-dien-2-yl]octadec-11-enamide is sourced from PubChem (CID 138129787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).