2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxypentanoic acid

C33H60O9 — CID 75046278

IUPAC2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxypentanoic acid
SMILESCCCCCCCCCCCC(O)CCCCC(C)CC(C)C=C(C)C(=O)C(C)C(=O)OC(CO)C(O)C(O)C(=O)O
InChIInChI=1S/C33H60O9/c1-6-7-8-9-10-11-12-13-14-18-27(35)19-16-15-17-23(2)20-24(3)21-25(4)29(36)26(5)33(41)42-28(22-34)30(37)31(38)32(39)40/h21,23-24,26-28,30-31,34-35,37-38H,6-20,22H2,1-5H3,(H,39,40)
InChIKeyOEGVBZHCMDJOID-UHFFFAOYSA-N
MW600.83 g/mol
LogP5.35
Rot. Bonds26

About 2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxypentanoic acid

2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxypentanoic acid (PubChem CID 75046278) has the molecular formula C33H60O9 and a molecular weight of 600.83 g/mol. Its IUPAC name is 2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxypentanoic acid.

Molecular Properties

Compound Name2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxypentanoic acid
PubChem CID75046278
Molecular FormulaC33H60O9
Molecular Weight600.83 g/mol
Exact Mass600.42
IUPAC Name2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxypentanoic acid
SMILESCCCCCCCCCCCC(O)CCCCC(C)CC(C)C=C(C)C(=O)C(C)C(=O)OC(CO)C(O)C(O)C(=O)O
InChIInChI=1S/C33H60O9/c1-6-7-8-9-10-11-12-13-14-18-27(35)19-16-15-17-23(2)20-24(3)21-25(4)29(36)26(5)33(41)42-28(22-34)30(37)31(38)32(39)40/h21,23-24,26-28,30-31,34-35,37-38H,6-20,22H2,1-5H3,(H,39,40)
InChIKeyOEGVBZHCMDJOID-UHFFFAOYSA-N
XLogP5.35
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.83
LogP ≤ 55.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxypentanoic acid?
The IUPAC name of 2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxypentanoic acid (CID 75046278) is 2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxypentanoic acid.
What is the SMILES notation for 2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxypentanoic acid?
The canonical SMILES for 2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxypentanoic acid is CCCCCCCCCCCC(O)CCCCC(C)CC(C)C=C(C)C(=O)C(C)C(=O)OC(CO)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxypentanoic acid?
The InChIKey is OEGVBZHCMDJOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60O9/c1-6-7-8-9-10-11-12-13-14-18-27(35)19-16-15-17-23(2)20-24(3)21-25(4)29(36)26(5)33(41)42-28(22-34)30(37)31(38)32(39)40/h21,23-24,26-28,30-31,34-35,37-38H,6-20,22H2,1-5H3,(H,39,40).
What are the key properties of 2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxypentanoic acid?
2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxypentanoic acid has a molecular weight of 600.83 g/mol, XLogP of 5.35, 26 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxypentanoic acid is sourced from PubChem (CID 75046278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).