(Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacont-4-en-2-yl]henicos-11-enamide

C70H133NO13 — CID 165299982

About (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacont-4-en-2-yl]henicos-11-enamide

(Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacont-4-en-2-yl]henicos-11-enamide (PubChem CID 165299982) has the molecular formula C70H133NO13 and a molecular weight of 1196.83 g/mol. Its IUPAC name is (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacont-4-en-2-yl]henicos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacont-4-en-2-yl]henicos-11-enamide
• PubChem CID: 165299982
• Molecular Formula: C70H133NO13
• Molecular Weight: 1196.83 g/mol
• Exact Mass: 1195.98
• IUPAC Name: (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacont-4-en-2-yl]henicos-11-enamide
• SMILES: CCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H133NO13/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-59(74)58(71-62(75)54-52-50-48-46-44-42-40-38-22-20-18-16-14-12-10-8-6-4-2)57-81-69-67(80)65(78)68(61(56-73)83-69)84-70-66(79)64(77)63(76)60(55-72)82-70/h20,22,51,53,58-61,63-70,72-74,76-80H,3-19,21,23-50,52,54-57H2,1-2H3,(H,71,75)/b22-20-,53-51+
• InChIKey: TZISPGORKJIBNN-GQZFTBDBSA-N
• XLogP: 14.35
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 59
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1196.83
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacont-4-en-2-yl]henicos-11-enamide?

The IUPAC name of (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacont-4-en-2-yl]henicos-11-enamide (CID 165299982) is (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacont-4-en-2-yl]henicos-11-enamide.

What is the SMILES notation for (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacont-4-en-2-yl]henicos-11-enamide?

The canonical SMILES for (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacont-4-en-2-yl]henicos-11-enamide is CCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacont-4-en-2-yl]henicos-11-enamide?

The InChIKey is TZISPGORKJIBNN-GQZFTBDBSA-N. The full InChI is InChI=1S/C70H133NO13/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-59(74)58(71-62(75)54-52-50-48-46-44-42-40-38-22-20-18-16-14-12-10-8-6-4-2)57-81-69-67(80)65(78)68(61(56-73)83-69)84-70-66(79)64(77)63(76)60(55-72)82-70/h20,22,51,53,58-61,63-70,72-74,76-80H,3-19,21,23-50,52,54-57H2,1-2H3,(H,71,75)/b22-20-,53-51+.

What are the key properties of (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacont-4-en-2-yl]henicos-11-enamide?

(Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacont-4-en-2-yl]henicos-11-enamide has a molecular weight of 1196.83 g/mol, XLogP of 14.35, 59 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriacont-4-en-2-yl]henicos-11-enamide is sourced from PubChem (CID 165299982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).