(1R,2R,4aS,6aS,6aS,6bR,10S,11S,12S,12aR,14bR)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Basic information
- CAS
120211-98-5- Standard SMILES
C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@H](O)[C@H](O)[C@H]5O)[C@H]2[C@]1(C)O- InChIKey
VULLSLYDWNGNKZ-JLEXXDIYSA-N- Molecular formula
- C30H48O6
- Average molar mass
- 504.7 g/mol
- Monoisotopic mass
- 504.34508925
Overview
1,2,3,19-Tetrahydroxyurs-12-en-28-oic acid is a triterpenoid.
Names & identifiers
- Preferred name
- (1R,2R,4aS,6aS,6aS,6bR,10S,11S,12S,12aR,14bR)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- IUPAC
- (1R,2R,4aS,6aS,6aS,6bR,10S,11S,12S,12aR,14bR)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- English name
- 1β-Hydroxyeuscaphic acid
- Molecular formula
- C30H48O6
- Molecular weight
- 504.71
Names & synonyms
(1R,2R,4aS,6aS,6aS,6bR,10S,11S,12S,12aR,14bR)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid1,2,3,19-Tetrahydroxyurs-12-en-28-oic acidDTXSID40923269CHEBI:229201DA-49208F94001(5xi)-1beta,2alpha,3alpha,19-Tetrahydroxy-18alpha-urs-12-en-28-oic acidUrs-12-en-28-oic acid, 1,2,3,19-tetrahydroxy-, (1|?,2| cent,3| cent)-1beta-Hydroxyeuscaphic acid1β-Hydroxyeuscaphicacid1β-Hydroxyeuscaphic acidUrs-12-en-28-oic acid, 1,2,3,19-tetrahydroxy-, (1β,2α,3α)-
Database identifiers
- CAS
120211-98-5- PubChem CID
- 189735
- DTXSID
DTXSID40923269- ChEBI
CHEBI:229201
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 990
Physicochemical properties
- Boiling point
- 619.1 · 619.1±55.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Powder
- pka
- 4.45 · 4.45±0.70(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses1β-Hydroxyeuscaphic acid has significant hepatoprotective activity by lowering the leakage of intracellular enzymes, reducing the oxidation of proteins and decreasing the incidence of apoptosis[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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