(21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]dotetraconta-21,24,27,30,33,36,39-heptaenamide

C74H129NO8 — CID 164509820

About (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]dotetraconta-21,24,27,30,33,36,39-heptaenamide

(21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]dotetraconta-21,24,27,30,33,36,39-heptaenamide (PubChem CID 164509820) has the molecular formula C74H129NO8 and a molecular weight of 1160.84 g/mol. Its IUPAC name is (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]dotetraconta-21,24,27,30,33,36,39-heptaenamide.

Molecular Properties

• Compound Name: (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]dotetraconta-21,24,27,30,33,36,39-heptaenamide
• PubChem CID: 164509820
• Molecular Formula: C74H129NO8
• Molecular Weight: 1160.84 g/mol
• Exact Mass: 1159.97
• IUPAC Name: (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]dotetraconta-21,24,27,30,33,36,39-heptaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C74H129NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-70(78)75-67(66-82-74-73(81)72(80)71(79)69(65-76)83-74)68(77)63-61-59-57-55-53-51-49-47-45-43-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27-28,30-31,33-34,53,55,61,63,67-69,71-74,76-77,79-81H,3-4,6,8-10,12,14-16,18,20-22,24,26,29,32,35-52,54,56-60,62,64-66H2,1-2H3,(H,75,78)/b7-5-,13-11-,19-17-,25-23-,28-27-,31-30-,34-33-,55-53+,63-61+
• InChIKey: ZYNSLQHKEHFGIQ-ZUVUZJBMSA-N
• XLogP: 18.86
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 59
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1160.84
LogP ≤ 5	18.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]dotetraconta-21,24,27,30,33,36,39-heptaenamide?

The IUPAC name of (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]dotetraconta-21,24,27,30,33,36,39-heptaenamide (CID 164509820) is (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]dotetraconta-21,24,27,30,33,36,39-heptaenamide.

What is the SMILES notation for (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]dotetraconta-21,24,27,30,33,36,39-heptaenamide?

The canonical SMILES for (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]dotetraconta-21,24,27,30,33,36,39-heptaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCC.

What is the InChIKey of (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]dotetraconta-21,24,27,30,33,36,39-heptaenamide?

The InChIKey is ZYNSLQHKEHFGIQ-ZUVUZJBMSA-N. The full InChI is InChI=1S/C74H129NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-70(78)75-67(66-82-74-73(81)72(80)71(79)69(65-76)83-74)68(77)63-61-59-57-55-53-51-49-47-45-43-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27-28,30-31,33-34,53,55,61,63,67-69,71-74,76-77,79-81H,3-4,6,8-10,12,14-16,18,20-22,24,26,29,32,35-52,54,56-60,62,64-66H2,1-2H3,(H,75,78)/b7-5-,13-11-,19-17-,25-23-,28-27-,31-30-,34-33-,55-53+,63-61+.

What are the key properties of (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]dotetraconta-21,24,27,30,33,36,39-heptaenamide?

(21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]dotetraconta-21,24,27,30,33,36,39-heptaenamide has a molecular weight of 1160.84 g/mol, XLogP of 18.86, 59 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosa-4,8-dien-2-yl]dotetraconta-21,24,27,30,33,36,39-heptaenamide is sourced from PubChem (CID 164509820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).