(28Z,31Z,34Z,37Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicosa-4,8,12-trien-2-yl]tetraconta-28,31,34,37-tetraenamide

C78H137NO18 — CID 165328187

About (28Z,31Z,34Z,37Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicosa-4,8,12-trien-2-yl]tetraconta-28,31,34,37-tetraenamide

(28Z,31Z,34Z,37Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicosa-4,8,12-trien-2-yl]tetraconta-28,31,34,37-tetraenamide (PubChem CID 165328187) has the molecular formula C78H137NO18 and a molecular weight of 1376.94 g/mol. Its IUPAC name is (28Z,31Z,34Z,37Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicosa-4,8,12-trien-2-yl]tetraconta-28,31,34,37-tetraenamide.

Molecular Properties

• Compound Name: (28Z,31Z,34Z,37Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicosa-4,8,12-trien-2-yl]tetraconta-28,31,34,37-tetraenamide
• PubChem CID: 165328187
• Molecular Formula: C78H137NO18
• Molecular Weight: 1376.94 g/mol
• Exact Mass: 1375.98
• IUPAC Name: (28Z,31Z,34Z,37Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicosa-4,8,12-trien-2-yl]tetraconta-28,31,34,37-tetraenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCC
• InChI: InChI=1S/C78H137NO18/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-66(84)79-61(62(83)55-53-51-49-47-45-43-41-18-16-14-12-10-8-6-4-2)60-92-76-72(90)69(87)74(64(58-81)94-76)97-78-73(91)70(88)75(65(59-82)95-78)96-77-71(89)68(86)67(85)63(57-80)93-77/h5,7,11,13,16-19,21-22,45,47,53,55,61-65,67-78,80-83,85-91H,3-4,6,8-10,12,14-15,20,23-44,46,48-52,54,56-60H2,1-2H3,(H,79,84)/b7-5-,13-11-,18-16+,19-17-,22-21-,47-45+,55-53+
• InChIKey: YHTHVOFUJWEQEM-ZNFPCQPCSA-N
• XLogP: 11.83
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 59
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1376.94
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

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 (28Z,31Z,34Z,37Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicosa-4,8,12-trien-2-yl]tetraconta-28,31,34,37-tetraenamide?

The IUPAC name of (28Z,31Z,34Z,37Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicosa-4,8,12-trien-2-yl]tetraconta-28,31,34,37-tetraenamide (CID 165328187) is (28Z,31Z,34Z,37Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicosa-4,8,12-trien-2-yl]tetraconta-28,31,34,37-tetraenamide.

What is the SMILES notation for (28Z,31Z,34Z,37Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicosa-4,8,12-trien-2-yl]tetraconta-28,31,34,37-tetraenamide?

The canonical SMILES for (28Z,31Z,34Z,37Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicosa-4,8,12-trien-2-yl]tetraconta-28,31,34,37-tetraenamide is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCC.

What is the InChIKey of (28Z,31Z,34Z,37Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicosa-4,8,12-trien-2-yl]tetraconta-28,31,34,37-tetraenamide?

The InChIKey is YHTHVOFUJWEQEM-ZNFPCQPCSA-N. The full InChI is InChI=1S/C78H137NO18/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-66(84)79-61(62(83)55-53-51-49-47-45-43-41-18-16-14-12-10-8-6-4-2)60-92-76-72(90)69(87)74(64(58-81)94-76)97-78-73(91)70(88)75(65(59-82)95-78)96-77-71(89)68(86)67(85)63(57-80)93-77/h5,7,11,13,16-19,21-22,45,47,53,55,61-65,67-78,80-83,85-91H,3-4,6,8-10,12,14-15,20,23-44,46,48-52,54,56-60H2,1-2H3,(H,79,84)/b7-5-,13-11-,18-16+,19-17-,22-21-,47-45+,55-53+.

What are the key properties of (28Z,31Z,34Z,37Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicosa-4,8,12-trien-2-yl]tetraconta-28,31,34,37-tetraenamide?

(28Z,31Z,34Z,37Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicosa-4,8,12-trien-2-yl]tetraconta-28,31,34,37-tetraenamide has a molecular weight of 1376.94 g/mol, XLogP of 11.83, 59 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (28Z,31Z,34Z,37Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicosa-4,8,12-trien-2-yl]tetraconta-28,31,34,37-tetraenamide is sourced from PubChem (CID 165328187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).