(Z)-N-[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-hydroxytritriacontan-2-yl]octadec-9-enamide

C69H131NO18 — CID 165237215

About (Z)-N-[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-hydroxytritriacontan-2-yl]octadec-9-enamide

(Z)-N-[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-hydroxytritriacontan-2-yl]octadec-9-enamide (PubChem CID 165237215) has the molecular formula C69H131NO18 and a molecular weight of 1262.80 g/mol. Its IUPAC name is (Z)-N-[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-hydroxytritriacontan-2-yl]octadec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[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-hydroxytritriacontan-2-yl]octadec-9-enamide
• PubChem CID: 165237215
• Molecular Formula: C69H131NO18
• Molecular Weight: 1262.80 g/mol
• Exact Mass: 1261.94
• IUPAC Name: (Z)-N-[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-hydroxytritriacontan-2-yl]octadec-9-enamide
• SMILES: CCCCCCCC/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)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C69H131NO18/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-33-34-36-38-40-42-44-46-53(74)52(70-57(75)47-45-43-41-39-37-35-32-18-16-14-12-10-8-6-4-2)51-83-67-63(81)60(78)65(55(49-72)85-67)88-69-64(82)61(79)66(56(50-73)86-69)87-68-62(80)59(77)58(76)54(48-71)84-68/h18,32,52-56,58-69,71-74,76-82H,3-17,19-31,33-51H2,1-2H3,(H,70,75)/b32-18-
• InChIKey: JQRMMRPUBQRPEM-CAQPMQTCSA-N
• XLogP: 9.67
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 56
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1262.80
LogP ≤ 5	9.67
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-[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-hydroxytritriacontan-2-yl]octadec-9-enamide?

The IUPAC name of (Z)-N-[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-hydroxytritriacontan-2-yl]octadec-9-enamide (CID 165237215) is (Z)-N-[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-hydroxytritriacontan-2-yl]octadec-9-enamide.

What is the SMILES notation for (Z)-N-[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-hydroxytritriacontan-2-yl]octadec-9-enamide?

The canonical SMILES for (Z)-N-[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-hydroxytritriacontan-2-yl]octadec-9-enamide is CCCCCCCC/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)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[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-hydroxytritriacontan-2-yl]octadec-9-enamide?

The InChIKey is JQRMMRPUBQRPEM-CAQPMQTCSA-N. The full InChI is InChI=1S/C69H131NO18/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-33-34-36-38-40-42-44-46-53(74)52(70-57(75)47-45-43-41-39-37-35-32-18-16-14-12-10-8-6-4-2)51-83-67-63(81)60(78)65(55(49-72)85-67)88-69-64(82)61(79)66(56(50-73)86-69)87-68-62(80)59(77)58(76)54(48-71)84-68/h18,32,52-56,58-69,71-74,76-82H,3-17,19-31,33-51H2,1-2H3,(H,70,75)/b32-18-.

What are the key properties of (Z)-N-[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-hydroxytritriacontan-2-yl]octadec-9-enamide?

(Z)-N-[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-hydroxytritriacontan-2-yl]octadec-9-enamide has a molecular weight of 1262.80 g/mol, XLogP of 9.67, 56 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[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-hydroxytritriacontan-2-yl]octadec-9-enamide is sourced from PubChem (CID 165237215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).