Basic information
- CAS
130289-37-1- Standard SMILES
CC(=O)O[C@@H]1C[C@@]2(C)C(CC[C@]3(C)[C@@H]2CC=C2[C@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@]23C)C(C)(C)[C@H]1O- InChIKey
GJRGKZWNIQVOIY-APDKLKFXSA-N- Molecular formula
- C32H50O5
- Average molar mass
- 514.7 g/mol
- Monoisotopic mass
- 514.36582469
Overview
2-O-Acetylcorosolic acid has been reported in Musanga cecropioides with data available.
Names & identifiers
- Preferred name
- Cecropic acid
- IUPAC
- (1S,2R,4aS,6aR,6aS,6bR,10R,11R,12aR,14bR)-11-acetyloxy-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
- English name
- 2-O-Acetylcorosolic acid
- Molecular formula
- C32H50O5
- Molecular weight
- 514.74
Names & synonyms
Cecropic acid130289-37-1RefChem:9181772,3-Dihydroxy-12-ursen-28-oic acid(1S,2R,4aS,6aR,6aS,6bR,10R,11R,12aR,14bR)-11-acetyloxy-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acidDTXSID709266672-(Acetyloxy)-3-hydroxyurs-12-en-28-oic acid(5xi)-2alpha-(Acetyloxy)-3beta-hydroxy-18alpha-urs-12-en-28-oic acid2-O-Acetylcorosolic acid(2α,3β)- 2-(Acetyloxy)-3-hydroxy- urs-12-en-28-oic acidUrs-12-en-28-oic acid, 2-(acetyloxy)-3-hydroxy-, (2α,3β)-(2alpha,3beta)-2-(Acetyloxy)-3-hydroxy-urs-12-en-28-oic acid
Database identifiers
- CAS
130289-37-1- PubChem CID
- 192258
- DTXSID
DTXSID70926667
Properties
Computed structural properties
- XLogP
- 6.9
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,010
Physicochemical properties
- Boiling point
- 591.7 · 591.7±50.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- pka
- 4.66 · 4.66±0.70(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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