(Z)-N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]tetradec-9-enamide

C55H99NO18 — CID 165226153

About (Z)-N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]tetradec-9-enamide

(Z)-N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]tetradec-9-enamide (PubChem CID 165226153) has the molecular formula C55H99NO18 and a molecular weight of 1062.39 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]tetradec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]tetradec-9-enamide
• PubChem CID: 165226153
• Molecular Formula: C55H99NO18
• Molecular Weight: 1062.39 g/mol
• Exact Mass: 1061.69
• IUPAC Name: (Z)-N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]tetradec-9-enamide
• SMILES: CCCC/C=C\CCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCC
• InChI: InChI=1S/C55H99NO18/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-32-39(60)38(56-43(61)33-31-29-27-25-22-14-12-10-8-6-4-2)37-69-53-49(67)46(64)51(41(35-58)71-53)74-55-50(68)47(65)52(42(36-59)72-55)73-54-48(66)45(63)44(62)40(34-57)70-54/h10,12,23-24,30,32,38-42,44-55,57-60,62-68H,3-9,11,13-22,25-29,31,33-37H2,1-2H3,(H,56,61)/b12-10-,24-23+,32-30+
• InChIKey: HZCHBFYBHMWXHE-GDJSZFPVSA-N
• XLogP: 3.76
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.39
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

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)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]tetradec-9-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]tetradec-9-enamide (CID 165226153) is (Z)-N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]tetradec-9-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]tetradec-9-enamide?

The canonical SMILES for (Z)-N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]tetradec-9-enamide is CCCC/C=C\CCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]tetradec-9-enamide?

The InChIKey is HZCHBFYBHMWXHE-GDJSZFPVSA-N. The full InChI is InChI=1S/C55H99NO18/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-32-39(60)38(56-43(61)33-31-29-27-25-22-14-12-10-8-6-4-2)37-69-53-49(67)46(64)51(41(35-58)71-53)74-55-50(68)47(65)52(42(36-59)72-55)73-54-48(66)45(63)44(62)40(34-57)70-54/h10,12,23-24,30,32,38-42,44-55,57-60,62-68H,3-9,11,13-22,25-29,31,33-37H2,1-2H3,(H,56,61)/b12-10-,24-23+,32-30+.

What are the key properties of (Z)-N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]tetradec-9-enamide?

(Z)-N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]tetradec-9-enamide has a molecular weight of 1062.39 g/mol, XLogP of 3.76, 40 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]tetradec-9-enamide is sourced from PubChem (CID 165226153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).