2,3,5-trihydroxy-4-[(2Z,6E,10E,12E)-15-hydroxy-2,4,6,8,10,12,14,16-octamethyl-5,9-dioxohexacosa-2,6,10,12-tetraenoyl]oxypentanoic acid

C39H64O10 — CID 6476815

About 2,3,5-trihydroxy-4-[(2Z,6E,10E,12E)-15-hydroxy-2,4,6,8,10,12,14,16-octamethyl-5,9-dioxohexacosa-2,6,10,12-tetraenoyl]oxypentanoic acid

2,3,5-trihydroxy-4-[(2Z,6E,10E,12E)-15-hydroxy-2,4,6,8,10,12,14,16-octamethyl-5,9-dioxohexacosa-2,6,10,12-tetraenoyl]oxypentanoic acid (PubChem CID 6476815) has the molecular formula C39H64O10 and a molecular weight of 692.93 g/mol. Its IUPAC name is 2,3,5-trihydroxy-4-[(2Z,6E,10E,12E)-15-hydroxy-2,4,6,8,10,12,14,16-octamethyl-5,9-dioxohexacosa-2,6,10,12-tetraenoyl]oxypentanoic acid.

Molecular Properties

• Compound Name: 2,3,5-trihydroxy-4-[(2Z,6E,10E,12E)-15-hydroxy-2,4,6,8,10,12,14,16-octamethyl-5,9-dioxohexacosa-2,6,10,12-tetraenoyl]oxypentanoic acid
• PubChem CID: 6476815
• Molecular Formula: C39H64O10
• Molecular Weight: 692.93 g/mol
• Exact Mass: 692.45
• IUPAC Name: 2,3,5-trihydroxy-4-[(2Z,6E,10E,12E)-15-hydroxy-2,4,6,8,10,12,14,16-octamethyl-5,9-dioxohexacosa-2,6,10,12-tetraenoyl]oxypentanoic acid
• SMILES: CCCCCCCCCCC(C)C(O)C(C)/C=C(C)/C=C(\C)C(=O)C(C)/C=C(\C)C(=O)C(C)/C=C(/C)C(=O)OC(CO)C(O)C(O)C(=O)O
• InChI: InChI=1S/C39H64O10/c1-10-11-12-13-14-15-16-17-18-25(3)33(41)26(4)19-24(2)20-27(5)34(42)28(6)21-29(7)35(43)30(8)22-31(9)39(48)49-32(23-40)36(44)37(45)38(46)47/h19-22,25-26,28,30,32-33,36-37,40-41,44-45H,10-18,23H2,1-9H3,(H,46,47)/b24-19+,27-20+,29-21+,31-22-
• InChIKey: QZLNOITWLYIZMA-KDVZZIKESA-N
• XLogP: 6.06
• TPSA: 178.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.93
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trihydroxy-4-[(2Z,6E,10E,12E)-15-hydroxy-2,4,6,8,10,12,14,16-octamethyl-5,9-dioxohexacosa-2,6,10,12-tetraenoyl]oxypentanoic acid?

The IUPAC name of 2,3,5-trihydroxy-4-[(2Z,6E,10E,12E)-15-hydroxy-2,4,6,8,10,12,14,16-octamethyl-5,9-dioxohexacosa-2,6,10,12-tetraenoyl]oxypentanoic acid (CID 6476815) is 2,3,5-trihydroxy-4-[(2Z,6E,10E,12E)-15-hydroxy-2,4,6,8,10,12,14,16-octamethyl-5,9-dioxohexacosa-2,6,10,12-tetraenoyl]oxypentanoic acid.

What is the SMILES notation for 2,3,5-trihydroxy-4-[(2Z,6E,10E,12E)-15-hydroxy-2,4,6,8,10,12,14,16-octamethyl-5,9-dioxohexacosa-2,6,10,12-tetraenoyl]oxypentanoic acid?

The canonical SMILES for 2,3,5-trihydroxy-4-[(2Z,6E,10E,12E)-15-hydroxy-2,4,6,8,10,12,14,16-octamethyl-5,9-dioxohexacosa-2,6,10,12-tetraenoyl]oxypentanoic acid is CCCCCCCCCCC(C)C(O)C(C)/C=C(C)/C=C(\C)C(=O)C(C)/C=C(\C)C(=O)C(C)/C=C(/C)C(=O)OC(CO)C(O)C(O)C(=O)O.

What is the InChIKey of 2,3,5-trihydroxy-4-[(2Z,6E,10E,12E)-15-hydroxy-2,4,6,8,10,12,14,16-octamethyl-5,9-dioxohexacosa-2,6,10,12-tetraenoyl]oxypentanoic acid?

The InChIKey is QZLNOITWLYIZMA-KDVZZIKESA-N. The full InChI is InChI=1S/C39H64O10/c1-10-11-12-13-14-15-16-17-18-25(3)33(41)26(4)19-24(2)20-27(5)34(42)28(6)21-29(7)35(43)30(8)22-31(9)39(48)49-32(23-40)36(44)37(45)38(46)47/h19-22,25-26,28,30,32-33,36-37,40-41,44-45H,10-18,23H2,1-9H3,(H,46,47)/b24-19+,27-20+,29-21+,31-22-.

What are the key properties of 2,3,5-trihydroxy-4-[(2Z,6E,10E,12E)-15-hydroxy-2,4,6,8,10,12,14,16-octamethyl-5,9-dioxohexacosa-2,6,10,12-tetraenoyl]oxypentanoic acid?

2,3,5-trihydroxy-4-[(2Z,6E,10E,12E)-15-hydroxy-2,4,6,8,10,12,14,16-octamethyl-5,9-dioxohexacosa-2,6,10,12-tetraenoyl]oxypentanoic acid has a molecular weight of 692.93 g/mol, XLogP of 6.06, 25 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5-trihydroxy-4-[(2Z,6E,10E,12E)-15-hydroxy-2,4,6,8,10,12,14,16-octamethyl-5,9-dioxohexacosa-2,6,10,12-tetraenoyl]oxypentanoic acid is sourced from PubChem (CID 6476815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).