(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-hydroxyoctatriacont-4-en-2-yl]tetratetracont-33-enamide

C100H191NO18 — CID 165260252

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-hydroxyoctatriacont-4-en-2-yl]tetratetracont-33-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-hydroxyoctatriacont-4-en-2-yl]tetratetracont-33-enamide (PubChem CID 165260252) has the molecular formula C100H191NO18 and a molecular weight of 1695.62 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-hydroxyoctatriacont-4-en-2-yl]tetratetracont-33-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-hydroxyoctatriacont-4-en-2-yl]tetratetracont-33-enamide
• PubChem CID: 165260252
• Molecular Formula: C100H191NO18
• Molecular Weight: 1695.62 g/mol
• Exact Mass: 1694.41
• 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-hydroxyoctatriacont-4-en-2-yl]tetratetracont-33-enamide
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C100H191NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-88(106)101-83(84(105)77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)82-114-98-94(112)91(109)96(86(80-103)116-98)119-100-95(113)92(110)97(87(81-104)117-100)118-99-93(111)90(108)89(107)85(79-102)115-99/h21,23,75,77,83-87,89-100,102-105,107-113H,3-20,22,24-74,76,78-82H2,1-2H3,(H,101,106)/b23-21-,77-75+
• InChIKey: NEIVSWDWFHRPON-RJVMCOBRSA-N
• XLogP: 21.54
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 86
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1695.62
LogP ≤ 5	21.54
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-hydroxyoctatriacont-4-en-2-yl]tetratetracont-33-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-hydroxyoctatriacont-4-en-2-yl]tetratetracont-33-enamide (CID 165260252) 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-hydroxyoctatriacont-4-en-2-yl]tetratetracont-33-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-hydroxyoctatriacont-4-en-2-yl]tetratetracont-33-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-hydroxyoctatriacont-4-en-2-yl]tetratetracont-33-enamide is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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-hydroxyoctatriacont-4-en-2-yl]tetratetracont-33-enamide?

The InChIKey is NEIVSWDWFHRPON-RJVMCOBRSA-N. The full InChI is InChI=1S/C100H191NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-88(106)101-83(84(105)77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)82-114-98-94(112)91(109)96(86(80-103)116-98)119-100-95(113)92(110)97(87(81-104)117-100)118-99-93(111)90(108)89(107)85(79-102)115-99/h21,23,75,77,83-87,89-100,102-105,107-113H,3-20,22,24-74,76,78-82H2,1-2H3,(H,101,106)/b23-21-,77-75+.

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-hydroxyoctatriacont-4-en-2-yl]tetratetracont-33-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-hydroxyoctatriacont-4-en-2-yl]tetratetracont-33-enamide has a molecular weight of 1695.62 g/mol, XLogP of 21.54, 86 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-hydroxyoctatriacont-4-en-2-yl]tetratetracont-33-enamide is sourced from PubChem (CID 165260252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).