2alpha-Hydroxy-3beta-acetyloxy-betulic acid
Basic information
- CAS
1163728-89-9- Standard SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12- InChIKey
TZZHURFSCIIOSG-GWZUELQKSA-N- Molecular formula
- C32H50O5
- Average molar mass
- 514.7 g/mol
- Monoisotopic mass
- 514.36582469
Names & identifiers
- Preferred name
- 2alpha-Hydroxy-3beta-acetyloxy-betulic acid
- IUPAC
- (1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-9-acetyloxy-10-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
- English name
- 2alpha-hydroxy-3beta-acetyloxy-betulic acid
- Molecular formula
- C32H50O5
- Molecular weight
- 514.74
Names & synonyms
2alpha-hydroxy-3beta-acetyloxy-betulic acid1163728-89-9orb1990626SCHEMBL9980813AKOS040736241FS-7499T1263062α-hydroxy-3β-acetyloxy-betulicacid2alpha-Hydroxy-3beta-O-acetylbetulinic acidLup-20(29)-en-28-oic acid, 3-(acetyloxy)-2-hydroxy-, (2α,3β)-(2alpha,3beta)-3-(Acetyloxy)-2-hydroxy-lup-20(29)-en-28-oic acid2alpha-hydroxy-3beta-acetoxy-19beta-hydrogen-lup-20(29)-en-28-oic acid
Database identifiers
- CAS
1163728-89-9- PubChem CID
- 67993145
Properties
Computed structural properties
- XLogP
- 7.8
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,000
Physicochemical properties
- Melting point
- 203 · 203-204 °C
- Boiling point
- 585.1 · 585.1±30.0 °C(Predicted)
- Density
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Powder
- pka
- 4.59 · 4.59±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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