(15Z,18Z,21Z,24Z,27Z)-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]triaconta-15,18,21,24,27-pentaenamide

C69H121NO13 — CID 165296481

About (15Z,18Z,21Z,24Z,27Z)-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]triaconta-15,18,21,24,27-pentaenamide

(15Z,18Z,21Z,24Z,27Z)-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]triaconta-15,18,21,24,27-pentaenamide (PubChem CID 165296481) has the molecular formula C69H121NO13 and a molecular weight of 1172.72 g/mol. Its IUPAC name is (15Z,18Z,21Z,24Z,27Z)-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]triaconta-15,18,21,24,27-pentaenamide.

Molecular Properties

• Compound Name: (15Z,18Z,21Z,24Z,27Z)-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]triaconta-15,18,21,24,27-pentaenamide
• PubChem CID: 165296481
• Molecular Formula: C69H121NO13
• Molecular Weight: 1172.72 g/mol
• Exact Mass: 1171.88
• IUPAC Name: (15Z,18Z,21Z,24Z,27Z)-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]triaconta-15,18,21,24,27-pentaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=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/C69H121NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-53-61(74)70-57(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)58(73)52-50-48-46-44-42-40-38-36-34-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28-29,42,44,50,52,57-60,62-69,71-73,75-79H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,30-41,43,45-49,51,53-56H2,1-2H3,(H,70,74)/b7-5-,13-11-,19-17-,25-23-,29-28-,44-42+,52-50+
• InChIKey: SRQBYCFTALSVRF-KTVWEJQOSA-N
• XLogP: 12.84
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 53
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1172.72
LogP ≤ 5	12.84
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 (15Z,18Z,21Z,24Z,27Z)-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]triaconta-15,18,21,24,27-pentaenamide?

The IUPAC name of (15Z,18Z,21Z,24Z,27Z)-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]triaconta-15,18,21,24,27-pentaenamide (CID 165296481) is (15Z,18Z,21Z,24Z,27Z)-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]triaconta-15,18,21,24,27-pentaenamide.

What is the SMILES notation for (15Z,18Z,21Z,24Z,27Z)-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]triaconta-15,18,21,24,27-pentaenamide?

The canonical SMILES for (15Z,18Z,21Z,24Z,27Z)-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]triaconta-15,18,21,24,27-pentaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=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 (15Z,18Z,21Z,24Z,27Z)-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]triaconta-15,18,21,24,27-pentaenamide?

The InChIKey is SRQBYCFTALSVRF-KTVWEJQOSA-N. The full InChI is InChI=1S/C69H121NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-53-61(74)70-57(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)58(73)52-50-48-46-44-42-40-38-36-34-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28-29,42,44,50,52,57-60,62-69,71-73,75-79H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,30-41,43,45-49,51,53-56H2,1-2H3,(H,70,74)/b7-5-,13-11-,19-17-,25-23-,29-28-,44-42+,52-50+.

What are the key properties of (15Z,18Z,21Z,24Z,27Z)-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]triaconta-15,18,21,24,27-pentaenamide?

(15Z,18Z,21Z,24Z,27Z)-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]triaconta-15,18,21,24,27-pentaenamide has a molecular weight of 1172.72 g/mol, XLogP of 12.84, 53 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (15Z,18Z,21Z,24Z,27Z)-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]triaconta-15,18,21,24,27-pentaenamide is sourced from PubChem (CID 165296481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).