(Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptadeca-4,8,12-trien-2-yl]dotetracont-31-enamide

C71H131NO13 — CID 165337184

About (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptadeca-4,8,12-trien-2-yl]dotetracont-31-enamide

(Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptadeca-4,8,12-trien-2-yl]dotetracont-31-enamide (PubChem CID 165337184) has the molecular formula C71H131NO13 and a molecular weight of 1206.82 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptadeca-4,8,12-trien-2-yl]dotetracont-31-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptadeca-4,8,12-trien-2-yl]dotetracont-31-enamide
• PubChem CID: 165337184
• Molecular Formula: C71H131NO13
• Molecular Weight: 1206.82 g/mol
• Exact Mass: 1205.96
• IUPAC Name: (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptadeca-4,8,12-trien-2-yl]dotetracont-31-enamide
• SMILES: CCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C71H131NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-63(76)72-59(60(75)54-52-50-48-46-44-16-14-12-10-8-6-4-2)58-82-70-68(81)66(79)69(62(57-74)84-70)85-71-67(80)65(78)64(77)61(56-73)83-71/h10,12,19-20,44,46,52,54,59-62,64-71,73-75,77-81H,3-9,11,13-18,21-43,45,47-51,53,55-58H2,1-2H3,(H,72,76)/b12-10+,20-19-,46-44+,54-52+
• InChIKey: ZRSZVAQHDSZCEV-PEKJPIEZSA-N
• XLogP: 14.29
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 58
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1206.82
LogP ≤ 5	14.29
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-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptadeca-4,8,12-trien-2-yl]dotetracont-31-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptadeca-4,8,12-trien-2-yl]dotetracont-31-enamide (CID 165337184) is (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptadeca-4,8,12-trien-2-yl]dotetracont-31-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptadeca-4,8,12-trien-2-yl]dotetracont-31-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptadeca-4,8,12-trien-2-yl]dotetracont-31-enamide is CCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptadeca-4,8,12-trien-2-yl]dotetracont-31-enamide?

The InChIKey is ZRSZVAQHDSZCEV-PEKJPIEZSA-N. The full InChI is InChI=1S/C71H131NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-63(76)72-59(60(75)54-52-50-48-46-44-16-14-12-10-8-6-4-2)58-82-70-68(81)66(79)69(62(57-74)84-70)85-71-67(80)65(78)64(77)61(56-73)83-71/h10,12,19-20,44,46,52,54,59-62,64-71,73-75,77-81H,3-9,11,13-18,21-43,45,47-51,53,55-58H2,1-2H3,(H,72,76)/b12-10+,20-19-,46-44+,54-52+.

What are the key properties of (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptadeca-4,8,12-trien-2-yl]dotetracont-31-enamide?

(Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptadeca-4,8,12-trien-2-yl]dotetracont-31-enamide has a molecular weight of 1206.82 g/mol, XLogP of 14.29, 58 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptadeca-4,8,12-trien-2-yl]dotetracont-31-enamide is sourced from PubChem (CID 165337184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).