(8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriaconta-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide

C69H123NO13 — CID 165293595

About (8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriaconta-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide

(8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriaconta-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide (PubChem CID 165293595) has the molecular formula C69H123NO13 and a molecular weight of 1174.74 g/mol. Its IUPAC name is (8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriaconta-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide.

Molecular Properties

• Compound Name: (8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriaconta-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide
• PubChem CID: 165293595
• Molecular Formula: C69H123NO13
• Molecular Weight: 1174.74 g/mol
• Exact Mass: 1173.90
• IUPAC Name: (8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriaconta-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C69H123NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-38-40-42-44-46-48-50-52-58(73)57(70-61(74)53-51-49-47-45-43-41-39-36-20-18-16-14-12-10-8-6-4-2)56-80-68-66(79)64(77)67(60(55-72)82-68)83-69-65(78)63(76)62(75)59(54-71)81-69/h6,8,12,14,18,20,39,41-42,44,50,52,57-60,62-69,71-73,75-79H,3-5,7,9-11,13,15-17,19,21-38,40,43,45-49,51,53-56H2,1-2H3,(H,70,74)/b8-6-,14-12-,20-18-,41-39-,44-42+,52-50+
• InChIKey: SGEJCOVYAQYLNE-UCKLIKLYSA-N
• XLogP: 13.06
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 54
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1174.74
LogP ≤ 5	13.06
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 (8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriaconta-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide?

The IUPAC name of (8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriaconta-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide (CID 165293595) is (8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriaconta-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide.

What is the SMILES notation for (8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriaconta-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide?

The canonical SMILES for (8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriaconta-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriaconta-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide?

The InChIKey is SGEJCOVYAQYLNE-UCKLIKLYSA-N. The full InChI is InChI=1S/C69H123NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-38-40-42-44-46-48-50-52-58(73)57(70-61(74)53-51-49-47-45-43-41-39-36-20-18-16-14-12-10-8-6-4-2)56-80-68-66(79)64(77)67(60(55-72)82-68)83-69-65(78)63(76)62(75)59(54-71)81-69/h6,8,12,14,18,20,39,41-42,44,50,52,57-60,62-69,71-73,75-79H,3-5,7,9-11,13,15-17,19,21-38,40,43,45-49,51,53-56H2,1-2H3,(H,70,74)/b8-6-,14-12-,20-18-,41-39-,44-42+,52-50+.

What are the key properties of (8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriaconta-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide?

(8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriaconta-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide has a molecular weight of 1174.74 g/mol, XLogP of 13.06, 54 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptatriaconta-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide is sourced from PubChem (CID 165293595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).