(24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosa-4,8-dien-2-yl]dotetraconta-24,27,30,33,36,39-hexaenamide

C81H143NO13 — CID 165300067

About (24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosa-4,8-dien-2-yl]dotetraconta-24,27,30,33,36,39-hexaenamide

(24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosa-4,8-dien-2-yl]dotetraconta-24,27,30,33,36,39-hexaenamide (PubChem CID 165300067) has the molecular formula C81H143NO13 and a molecular weight of 1339.03 g/mol. Its IUPAC name is (24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosa-4,8-dien-2-yl]dotetraconta-24,27,30,33,36,39-hexaenamide.

Molecular Properties

• Compound Name: (24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosa-4,8-dien-2-yl]dotetraconta-24,27,30,33,36,39-hexaenamide
• PubChem CID: 165300067
• Molecular Formula: C81H143NO13
• Molecular Weight: 1339.03 g/mol
• Exact Mass: 1338.06
• IUPAC Name: (24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosa-4,8-dien-2-yl]dotetraconta-24,27,30,33,36,39-hexaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C81H143NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-73(86)82-69(68-92-80-78(91)76(89)79(72(67-84)94-80)95-81-77(90)75(88)74(87)71(66-83)93-81)70(85)64-62-60-58-56-54-52-50-48-46-44-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28-29,31-32,54,56,62,64,69-72,74-81,83-85,87-91H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,30,33-53,55,57-61,63,65-68H2,1-2H3,(H,82,86)/b7-5-,13-11-,19-17-,25-23-,29-28-,32-31-,56-54+,64-62+
• InChIKey: TZRQGDKLSVSXMI-IVKFIKCWSA-N
• XLogP: 17.30
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 64
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1339.03
LogP ≤ 5	17.30
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 (24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosa-4,8-dien-2-yl]dotetraconta-24,27,30,33,36,39-hexaenamide?

The IUPAC name of (24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosa-4,8-dien-2-yl]dotetraconta-24,27,30,33,36,39-hexaenamide (CID 165300067) is (24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosa-4,8-dien-2-yl]dotetraconta-24,27,30,33,36,39-hexaenamide.

What is the SMILES notation for (24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosa-4,8-dien-2-yl]dotetraconta-24,27,30,33,36,39-hexaenamide?

The canonical SMILES for (24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosa-4,8-dien-2-yl]dotetraconta-24,27,30,33,36,39-hexaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCC.

What is the InChIKey of (24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosa-4,8-dien-2-yl]dotetraconta-24,27,30,33,36,39-hexaenamide?

The InChIKey is TZRQGDKLSVSXMI-IVKFIKCWSA-N. The full InChI is InChI=1S/C81H143NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-73(86)82-69(68-92-80-78(91)76(89)79(72(67-84)94-80)95-81-77(90)75(88)74(87)71(66-83)93-81)70(85)64-62-60-58-56-54-52-50-48-46-44-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28-29,31-32,54,56,62,64,69-72,74-81,83-85,87-91H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,30,33-53,55,57-61,63,65-68H2,1-2H3,(H,82,86)/b7-5-,13-11-,19-17-,25-23-,29-28-,32-31-,56-54+,64-62+.

What are the key properties of (24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosa-4,8-dien-2-yl]dotetraconta-24,27,30,33,36,39-hexaenamide?

(24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosa-4,8-dien-2-yl]dotetraconta-24,27,30,33,36,39-hexaenamide has a molecular weight of 1339.03 g/mol, XLogP of 17.30, 64 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosa-4,8-dien-2-yl]dotetraconta-24,27,30,33,36,39-hexaenamide is sourced from PubChem (CID 165300067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).