(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-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-hydroxyhexacosa-4,8,12-trien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide

C80H135NO13 — CID 165299598

About (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-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-hydroxyhexacosa-4,8,12-trien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide

(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-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-hydroxyhexacosa-4,8,12-trien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide (PubChem CID 165299598) has the molecular formula C80H135NO13 and a molecular weight of 1318.95 g/mol. Its IUPAC name is (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-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-hydroxyhexacosa-4,8,12-trien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide.

Molecular Properties

• Compound Name: (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-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-hydroxyhexacosa-4,8,12-trien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide
• PubChem CID: 165299598
• Molecular Formula: C80H135NO13
• Molecular Weight: 1318.95 g/mol
• Exact Mass: 1317.99
• IUPAC Name: (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-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-hydroxyhexacosa-4,8,12-trien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C80H135NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-72(85)81-68(69(84)63-61-59-57-55-53-51-49-47-45-43-24-22-20-18-16-14-12-10-8-6-4-2)67-91-79-77(90)75(88)78(71(66-83)93-79)94-80-76(89)74(87)73(86)70(65-82)92-80/h5,7,11,13,17,19,23,25,27-28,30-31,33-34,36-37,45,47,53,55,61,63,68-71,73-80,82-84,86-90H,3-4,6,8-10,12,14-16,18,20-22,24,26,29,32,35,38-44,46,48-52,54,56-60,62,64-67H2,1-2H3,(H,81,85)/b7-5-,13-11-,19-17-,25-23-,28-27-,31-30-,34-33-,37-36-,47-45+,55-53+,63-61+
• InChIKey: TXTZZQMCVGYKOM-XEGMHPMLSA-N
• XLogP: 16.23
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 60
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1318.95
LogP ≤ 5	16.23
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 (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-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-hydroxyhexacosa-4,8,12-trien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide?

The IUPAC name of (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-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-hydroxyhexacosa-4,8,12-trien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide (CID 165299598) is (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-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-hydroxyhexacosa-4,8,12-trien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide.

What is the SMILES notation for (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-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-hydroxyhexacosa-4,8,12-trien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide?

The canonical SMILES for (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-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-hydroxyhexacosa-4,8,12-trien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCC.

What is the InChIKey of (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-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-hydroxyhexacosa-4,8,12-trien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide?

The InChIKey is TXTZZQMCVGYKOM-XEGMHPMLSA-N. The full InChI is InChI=1S/C80H135NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-72(85)81-68(69(84)63-61-59-57-55-53-51-49-47-45-43-24-22-20-18-16-14-12-10-8-6-4-2)67-91-79-77(90)75(88)78(71(66-83)93-79)94-80-76(89)74(87)73(86)70(65-82)92-80/h5,7,11,13,17,19,23,25,27-28,30-31,33-34,36-37,45,47,53,55,61,63,68-71,73-80,82-84,86-90H,3-4,6,8-10,12,14-16,18,20-22,24,26,29,32,35,38-44,46,48-52,54,56-60,62,64-67H2,1-2H3,(H,81,85)/b7-5-,13-11-,19-17-,25-23-,28-27-,31-30-,34-33-,37-36-,47-45+,55-53+,63-61+.

What are the key properties of (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-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-hydroxyhexacosa-4,8,12-trien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide?

(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-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-hydroxyhexacosa-4,8,12-trien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide has a molecular weight of 1318.95 g/mol, XLogP of 16.23, 60 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-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-hydroxyhexacosa-4,8,12-trien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide is sourced from PubChem (CID 165299598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).