(Z)-N-[(E)-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-hydroxyheptadec-4-en-2-yl]octatriacont-27-enamide

C73H137NO18 — CID 165197915

About (Z)-N-[(E)-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-hydroxyheptadec-4-en-2-yl]octatriacont-27-enamide

(Z)-N-[(E)-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-hydroxyheptadec-4-en-2-yl]octatriacont-27-enamide (PubChem CID 165197915) has the molecular formula C73H137NO18 and a molecular weight of 1316.89 g/mol. Its IUPAC name is (Z)-N-[(E)-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-hydroxyheptadec-4-en-2-yl]octatriacont-27-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-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-hydroxyheptadec-4-en-2-yl]octatriacont-27-enamide
• PubChem CID: 165197915
• Molecular Formula: C73H137NO18
• Molecular Weight: 1316.89 g/mol
• Exact Mass: 1315.98
• IUPAC Name: (Z)-N-[(E)-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-hydroxyheptadec-4-en-2-yl]octatriacont-27-enamide
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCC(=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/CCCCCCCCCCCC
• InChI: InChI=1S/C73H137NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-61(79)74-56(57(78)50-48-46-44-42-40-16-14-12-10-8-6-4-2)55-87-71-67(85)64(82)69(59(53-76)89-71)92-73-68(86)65(83)70(60(54-77)90-73)91-72-66(84)63(81)62(80)58(52-75)88-72/h19-20,48,50,56-60,62-73,75-78,80-86H,3-18,21-47,49,51-55H2,1-2H3,(H,74,79)/b20-19-,50-48+
• InChIKey: CQNCMCNHMHIUSM-QYJSRVNYSA-N
• XLogP: 11.00
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 59
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1316.89
LogP ≤ 5	11.00
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-[(E)-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-hydroxyheptadec-4-en-2-yl]octatriacont-27-enamide?

The IUPAC name of (Z)-N-[(E)-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-hydroxyheptadec-4-en-2-yl]octatriacont-27-enamide (CID 165197915) is (Z)-N-[(E)-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-hydroxyheptadec-4-en-2-yl]octatriacont-27-enamide.

What is the SMILES notation for (Z)-N-[(E)-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-hydroxyheptadec-4-en-2-yl]octatriacont-27-enamide?

The canonical SMILES for (Z)-N-[(E)-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-hydroxyheptadec-4-en-2-yl]octatriacont-27-enamide is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCC(=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/CCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-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-hydroxyheptadec-4-en-2-yl]octatriacont-27-enamide?

The InChIKey is CQNCMCNHMHIUSM-QYJSRVNYSA-N. The full InChI is InChI=1S/C73H137NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-61(79)74-56(57(78)50-48-46-44-42-40-16-14-12-10-8-6-4-2)55-87-71-67(85)64(82)69(59(53-76)89-71)92-73-68(86)65(83)70(60(54-77)90-73)91-72-66(84)63(81)62(80)58(52-75)88-72/h19-20,48,50,56-60,62-73,75-78,80-86H,3-18,21-47,49,51-55H2,1-2H3,(H,74,79)/b20-19-,50-48+.

What are the key properties of (Z)-N-[(E)-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-hydroxyheptadec-4-en-2-yl]octatriacont-27-enamide?

(Z)-N-[(E)-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-hydroxyheptadec-4-en-2-yl]octatriacont-27-enamide has a molecular weight of 1316.89 g/mol, XLogP of 11.00, 59 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(E)-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-hydroxyheptadec-4-en-2-yl]octatriacont-27-enamide is sourced from PubChem (CID 165197915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).