Tetrahydrobrusatol
Basic information
- CAS
77702-23-9- Standard SMILES
COC(=O)C12OCC34C(CC5C(C)C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)CC(C)C)C24- InChIKey
SSBWYBVHFWBMEX-UHFFFAOYSA-N- Molecular formula
- C26H36O11
- Average molar mass
- 524.6 g/mol
- Monoisotopic mass
- 524.22576196
Names & identifiers
- Preferred name
- Tetrahydrobrusatol
- IUPAC
- methyl 10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate
Names & synonyms
77702-23-9TetrahydrobrusatolDTXSID30998921Picrasan-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-Methyl 3,11,12-trihydroxy-15-[(3-methylbutanoyl)oxy]-2,16-dioxo-13,20-epoxypicrasan-21-oate
Database identifiers
- CAS
77702-23-9- PubChem CID
- 154990
- DTXSID
DTXSID30998921
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 166 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 6
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,030
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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