(9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8,12-trien-2-yl]hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenamide

C57H89NO8 — CID 164508879

About (9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8,12-trien-2-yl]hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenamide

(9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8,12-trien-2-yl]hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenamide (PubChem CID 164508879) has the molecular formula C57H89NO8 and a molecular weight of 916.34 g/mol. Its IUPAC name is (9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8,12-trien-2-yl]hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenamide.

Molecular Properties

• Compound Name: (9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8,12-trien-2-yl]hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenamide
• PubChem CID: 164508879
• Molecular Formula: C57H89NO8
• Molecular Weight: 916.34 g/mol
• Exact Mass: 915.66
• IUPAC Name: (9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8,12-trien-2-yl]hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenamide
• 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\C/C=C\CCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CC
• InChI: InChI=1S/C57H89NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-53(61)58-50(49-65-57-56(64)55(63)54(62)52(48-59)66-57)51(60)46-44-42-40-38-14-12-10-8-6-4-2/h5-8,11,13-14,16-17,19-20,22-23,25-26,28-29,31-32,34-35,38,44,46,50-52,54-57,59-60,62-64H,3-4,9-10,12,15,18,21,24,27,30,33,36-37,39-43,45,47-49H2,1-2H3,(H,58,61)/b7-5-,8-6+,13-11-,17-16-,20-19-,23-22-,26-25-,29-28-,32-31-,35-34-,38-14+,46-44+
• InChIKey: ZWTMDWBXIYFIDN-OQFQCPJYSA-N
• XLogP: 11.55
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.34
LogP ≤ 5	11.55
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 (9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8,12-trien-2-yl]hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenamide?

The IUPAC name of (9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8,12-trien-2-yl]hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenamide (CID 164508879) is (9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8,12-trien-2-yl]hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenamide.

What is the SMILES notation for (9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8,12-trien-2-yl]hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenamide?

The canonical SMILES for (9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8,12-trien-2-yl]hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenamide 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\C/C=C\CCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CC.

What is the InChIKey of (9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8,12-trien-2-yl]hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenamide?

The InChIKey is ZWTMDWBXIYFIDN-OQFQCPJYSA-N. The full InChI is InChI=1S/C57H89NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-53(61)58-50(49-65-57-56(64)55(63)54(62)52(48-59)66-57)51(60)46-44-42-40-38-14-12-10-8-6-4-2/h5-8,11,13-14,16-17,19-20,22-23,25-26,28-29,31-32,34-35,38,44,46,50-52,54-57,59-60,62-64H,3-4,9-10,12,15,18,21,24,27,30,33,36-37,39-43,45,47-49H2,1-2H3,(H,58,61)/b7-5-,8-6+,13-11-,17-16-,20-19-,23-22-,26-25-,29-28-,32-31-,35-34-,38-14+,46-44+.

What are the key properties of (9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8,12-trien-2-yl]hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenamide?

(9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8,12-trien-2-yl]hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenamide has a molecular weight of 916.34 g/mol, XLogP of 11.55, 39 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8,12-trien-2-yl]hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenamide is sourced from PubChem (CID 164508879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).