(18Z,21Z,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-hydroxyoctacosa-4,8-dien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide

C82H141NO13 — CID 165252759

About (18Z,21Z,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-hydroxyoctacosa-4,8-dien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide

(18Z,21Z,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-hydroxyoctacosa-4,8-dien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide (PubChem CID 165252759) has the molecular formula C82H141NO13 and a molecular weight of 1349.02 g/mol. Its IUPAC name is (18Z,21Z,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-hydroxyoctacosa-4,8-dien-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)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacosa-4,8-dien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide
• PubChem CID: 165252759
• Molecular Formula: C82H141NO13
• Molecular Weight: 1349.02 g/mol
• Exact Mass: 1348.04
• IUPAC Name: (18Z,21Z,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-hydroxyoctacosa-4,8-dien-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/CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C82H141NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-74(87)83-70(69-93-81-79(92)77(90)80(73(68-85)95-81)96-82-78(91)76(89)75(88)72(67-84)94-82)71(86)65-63-61-59-57-55-53-51-49-47-45-43-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28-29,31-32,34-35,37-38,55,57,63,65,70-73,75-82,84-86,88-92H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,30,33,36,39-54,56,58-62,64,66-69H2,1-2H3,(H,83,87)/b7-5-,13-11-,19-17-,25-23-,29-28-,32-31-,35-34-,38-37-,57-55+,65-63+
• InChIKey: MAQSBROCKGONGO-XZOFGDDQSA-N
• XLogP: 17.24
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 63
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1349.02
LogP ≤ 5	17.24
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)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacosa-4,8-dien-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)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacosa-4,8-dien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide (CID 165252759) is (18Z,21Z,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-hydroxyoctacosa-4,8-dien-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)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacosa-4,8-dien-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)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacosa-4,8-dien-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/CCCCCCCCCCCCCCCCCCC.

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

The InChIKey is MAQSBROCKGONGO-XZOFGDDQSA-N. The full InChI is InChI=1S/C82H141NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-74(87)83-70(69-93-81-79(92)77(90)80(73(68-85)95-81)96-82-78(91)76(89)75(88)72(67-84)94-82)71(86)65-63-61-59-57-55-53-51-49-47-45-43-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28-29,31-32,34-35,37-38,55,57,63,65,70-73,75-82,84-86,88-92H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,30,33,36,39-54,56,58-62,64,66-69H2,1-2H3,(H,83,87)/b7-5-,13-11-,19-17-,25-23-,29-28-,32-31-,35-34-,38-37-,57-55+,65-63+.

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

(18Z,21Z,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-hydroxyoctacosa-4,8-dien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide has a molecular weight of 1349.02 g/mol, XLogP of 17.24, 63 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)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacosa-4,8-dien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide is sourced from PubChem (CID 165252759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).