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

C31H56O9 — CID 85056859

IUPAC2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoyl)oxypentanoic acid
SMILESCCCCCCCCCC(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/C31H56O9/c1-6-7-8-9-10-11-12-16-25(33)17-14-13-15-21(2)18-22(3)19-23(4)27(34)24(5)31(39)40-26(20-32)28(35)29(36)30(37)38/h19,21-22,24-26,28-29,32-33,35-36H,6-18,20H2,1-5H3,(H,37,38)
InChIKeyUUQBKUDQQXPGGI-UHFFFAOYSA-N
MW572.78 g/mol
LogP4.57
Rot. Bonds24

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

2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoyl)oxypentanoic acid (PubChem CID 85056859) has the molecular formula C31H56O9 and a molecular weight of 572.78 g/mol. Its IUPAC name is 2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoyl)oxypentanoic acid.

Molecular Properties

Compound Name2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoyl)oxypentanoic acid
PubChem CID85056859
Molecular FormulaC31H56O9
Molecular Weight572.78 g/mol
Exact Mass572.39
IUPAC Name2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoyl)oxypentanoic acid
SMILESCCCCCCCCCC(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/C31H56O9/c1-6-7-8-9-10-11-12-16-25(33)17-14-13-15-21(2)18-22(3)19-23(4)27(34)24(5)31(39)40-26(20-32)28(35)29(36)30(37)38/h19,21-22,24-26,28-29,32-33,35-36H,6-18,20H2,1-5H3,(H,37,38)
InChIKeyUUQBKUDQQXPGGI-UHFFFAOYSA-N
XLogP4.57
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.78
LogP ≤ 54.57
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'}

Analyze 2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoyl)oxypentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoyl)oxypentanoic acid?
The IUPAC name of 2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoyl)oxypentanoic acid (CID 85056859) is 2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoyl)oxypentanoic acid.
What is the SMILES notation for 2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoyl)oxypentanoic acid?
The canonical SMILES for 2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoyl)oxypentanoic acid is CCCCCCCCCC(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-oxodocos-4-enoyl)oxypentanoic acid?
The InChIKey is UUQBKUDQQXPGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O9/c1-6-7-8-9-10-11-12-16-25(33)17-14-13-15-21(2)18-22(3)19-23(4)27(34)24(5)31(39)40-26(20-32)28(35)29(36)30(37)38/h19,21-22,24-26,28-29,32-33,35-36H,6-18,20H2,1-5H3,(H,37,38).
What are the key properties of 2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoyl)oxypentanoic acid?
2,3,5-trihydroxy-4-(13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoyl)oxypentanoic acid has a molecular weight of 572.78 g/mol, XLogP of 4.57, 24 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-oxodocos-4-enoyl)oxypentanoic acid is sourced from PubChem (CID 85056859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).