Basic information
- CAS
50802-21-6- Standard SMILES
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CCC2(C)[C@@H]3C[C@@H](C)C(=O)C[C@]3(C)CC[C@]12C- InChIKey
WSTYNZDAOAEEKG-JEVWOBKXSA-N- Molecular formula
- C28H36O3
- Average molar mass
- 420.6 g/mol
- Monoisotopic mass
- 420.26644501
Overview
See also: Tingenone (annotation moved to).
Names & identifiers
- Preferred name
- (6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione
- IUPAC
- (6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione
- English name
- tingenone
- Molecular formula
- C28H36O3
- Molecular weight
- 420.58
Names & synonyms
MayteninNSC608781D:A-Friedo-24,3,5,7-tetraene- 2,21-dione, 3-hydroxy-, (20.beta.)-S6872000MaiteninTingenontingenoneTingenin A3-Hydroxy-24,29-dinorfriedela-1(10),3,5,7-tetrene-2,21-dione3-Hydroxy-24,29-dinor-D:A-friedoolean-1(10),3,5,7-tetrene-2,21-dione24,25,26,30-Tetranoroleana-1(10),3,5,7-tetraene-2,21-dione, 3-hydroxy-9,13-dimethyl-, (9β,13α,14β,20β)-
Database identifiers
- CAS
50802-21-6- PubChem CID
- 355376
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 1,040
Physicochemical properties
- Melting point
- 203.5 °C · 203.5°C
- Boiling point
- 477.74 °C · 477.74°C (rough estimate)
- Density
- 1.0906 · 1.0906 (rough estimate)
- refractive index
- 1.47 · 1.4700 (estimate)
- pka
- 8.71 · 8.71±0.70(Predicted)
- FDA UNII
- 35 Y6B78ZS · R35Y6B78ZS
Chemistry & industry
Suppliers3 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 400-867-5858;400-867-5858 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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