(Z)-N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]dotetracont-31-enamide

C72H137NO13 — CID 165214657

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-hydroxyoctadec-4-en-2-yl]dotetracont-31-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-hydroxyoctadec-4-en-2-yl]dotetracont-31-enamide (PubChem CID 165214657) has the molecular formula C72H137NO13 and a molecular weight of 1224.88 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-hydroxyoctadec-4-en-2-yl]dotetracont-31-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-hydroxyoctadec-4-en-2-yl]dotetracont-31-enamide
• PubChem CID: 165214657
• Molecular Formula: C72H137NO13
• Molecular Weight: 1224.88 g/mol
• Exact Mass: 1224.01
• 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-hydroxyoctadec-4-en-2-yl]dotetracont-31-enamide
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C72H137NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-64(77)73-60(61(76)55-53-51-49-47-45-43-16-14-12-10-8-6-4-2)59-83-71-69(82)67(80)70(63(58-75)85-71)86-72-68(81)66(79)65(78)62(57-74)84-72/h19-20,53,55,60-63,65-72,74-76,78-82H,3-18,21-52,54,56-59H2,1-2H3,(H,73,77)/b20-19-,55-53+
• InChIKey: GFKNHHFXMRGOGK-YHCJZHBSSA-N
• XLogP: 15.13
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 61
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1224.88
LogP ≤ 5	15.13
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-hydroxyoctadec-4-en-2-yl]dotetracont-31-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-hydroxyoctadec-4-en-2-yl]dotetracont-31-enamide (CID 165214657) 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-hydroxyoctadec-4-en-2-yl]dotetracont-31-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-hydroxyoctadec-4-en-2-yl]dotetracont-31-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-hydroxyoctadec-4-en-2-yl]dotetracont-31-enamide is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCC.

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-hydroxyoctadec-4-en-2-yl]dotetracont-31-enamide?

The InChIKey is GFKNHHFXMRGOGK-YHCJZHBSSA-N. The full InChI is InChI=1S/C72H137NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-64(77)73-60(61(76)55-53-51-49-47-45-43-16-14-12-10-8-6-4-2)59-83-71-69(82)67(80)70(63(58-75)85-71)86-72-68(81)66(79)65(78)62(57-74)84-72/h19-20,53,55,60-63,65-72,74-76,78-82H,3-18,21-52,54,56-59H2,1-2H3,(H,73,77)/b20-19-,55-53+.

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-hydroxyoctadec-4-en-2-yl]dotetracont-31-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-hydroxyoctadec-4-en-2-yl]dotetracont-31-enamide has a molecular weight of 1224.88 g/mol, XLogP of 15.13, 61 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-hydroxyoctadec-4-en-2-yl]dotetracont-31-enamide is sourced from PubChem (CID 165214657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).