(Z)-N-[(4E,8E,12E)-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-hydroxytritriaconta-4,8,12-trien-2-yl]octatriacont-27-enamide

C89H165NO18 — CID 165199401

About (Z)-N-[(4E,8E,12E)-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-hydroxytritriaconta-4,8,12-trien-2-yl]octatriacont-27-enamide

(Z)-N-[(4E,8E,12E)-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-hydroxytritriaconta-4,8,12-trien-2-yl]octatriacont-27-enamide (PubChem CID 165199401) has the molecular formula C89H165NO18 and a molecular weight of 1537.29 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-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-hydroxytritriaconta-4,8,12-trien-2-yl]octatriacont-27-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-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-hydroxytritriaconta-4,8,12-trien-2-yl]octatriacont-27-enamide
• PubChem CID: 165199401
• Molecular Formula: C89H165NO18
• Molecular Weight: 1537.29 g/mol
• Exact Mass: 1536.20
• IUPAC Name: (Z)-N-[(4E,8E,12E)-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-hydroxytritriaconta-4,8,12-trien-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/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C89H165NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-77(95)90-72(73(94)66-64-62-60-58-56-54-52-50-48-46-44-42-40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)71-103-87-83(101)80(98)85(75(69-92)105-87)108-89-84(102)81(99)86(76(70-93)106-89)107-88-82(100)79(97)78(96)74(68-91)104-88/h21,23,48,50,56,58,64,66,72-76,78-89,91-94,96-102H,3-20,22,24-47,49,51-55,57,59-63,65,67-71H2,1-2H3,(H,90,95)/b23-21-,50-48+,58-56+,66-64+
• InChIKey: CWECSBBRZCARQV-KPRJWXMMSA-N
• XLogP: 16.80
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 73
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1537.29
LogP ≤ 5	16.80
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,12E)-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-hydroxytritriaconta-4,8,12-trien-2-yl]octatriacont-27-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-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-hydroxytritriaconta-4,8,12-trien-2-yl]octatriacont-27-enamide (CID 165199401) is (Z)-N-[(4E,8E,12E)-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-hydroxytritriaconta-4,8,12-trien-2-yl]octatriacont-27-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-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-hydroxytritriaconta-4,8,12-trien-2-yl]octatriacont-27-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-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-hydroxytritriaconta-4,8,12-trien-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/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-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-hydroxytritriaconta-4,8,12-trien-2-yl]octatriacont-27-enamide?

The InChIKey is CWECSBBRZCARQV-KPRJWXMMSA-N. The full InChI is InChI=1S/C89H165NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-77(95)90-72(73(94)66-64-62-60-58-56-54-52-50-48-46-44-42-40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)71-103-87-83(101)80(98)85(75(69-92)105-87)108-89-84(102)81(99)86(76(70-93)106-89)107-88-82(100)79(97)78(96)74(68-91)104-88/h21,23,48,50,56,58,64,66,72-76,78-89,91-94,96-102H,3-20,22,24-47,49,51-55,57,59-63,65,67-71H2,1-2H3,(H,90,95)/b23-21-,50-48+,58-56+,66-64+.

What are the key properties of (Z)-N-[(4E,8E,12E)-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-hydroxytritriaconta-4,8,12-trien-2-yl]octatriacont-27-enamide?

(Z)-N-[(4E,8E,12E)-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-hydroxytritriaconta-4,8,12-trien-2-yl]octatriacont-27-enamide has a molecular weight of 1537.29 g/mol, XLogP of 16.80, 73 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E,12E)-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-hydroxytritriaconta-4,8,12-trien-2-yl]octatriacont-27-enamide is sourced from PubChem (CID 165199401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).