Basic information
- CAS
56162-37-9- Standard SMILES
C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12- InChIKey
GSKNTGPRELRWGP-RVBRMEHISA-N- Molecular formula
- C27H42O9
- Average molar mass
- 510.6 g/mol
- Monoisotopic mass
- 510.28288291
Names & identifiers
- Preferred name
- Tetrahydro 11-Deoxycorticosterone 21-|A-D-Glucuronide
- IUPAC
- (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid
- English name
- (3α,5β)-3-Hydroxy-20-oxopregnan-21-yl β-D-Glucopyranosiduronic Acid
- Molecular formula
- C27H42O9
- Molecular weight
- 510.62
Names & synonyms
56162-37-9Tetrahydro 11-Deoxycorticosterone 21-|A-D-Glucuronide(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acidTetrahydro 11-Deoxycorticosterone 21-beta-D-Glucuronide(3alpha,5beta)-3-Hydroxy-20-oxopregnan-21-yl beta-D-glucopyranosiduronic acidTetrahydro 11-Deoxycorticosterone 21-?-D-GlucuronideDTXSID008584473alpha-Hydroxy-20-oxo-5beta-pregnan-21-yl beta-D-glucopyranosiduronic acidTetrahydro 11-Deoxycorticosterone 21-β-D-Glucuronide(3α,5β)-3-Hydroxy-20-oxopregnan-21-yl β-D-Glucopyranosiduronic AcidTetrahydro 11-Deoxycorticosterone 21-β-D-Glucuronide, CAS 56162-37-9β-D-Glucopyranosiduronic acid, (3α,5β)-3-hydroxy-20-oxopregnan-21-yl (9CI)
Database identifiers
- CAS
56162-37-9- PubChem CID
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 154 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 864
Physicochemical properties
- Boiling point
- 724.328 · 724.328±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.356 · 1.356±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.787 · 2.787±0.70(predicted)
Chemistry & industry
Applications
UsesTetrahydro 11-Deoxycorticosterone 21-β-D-Glucuronide is a glucuronide metabolite of 11-Deoxycorticosterone (DOC) (D232590).
Suppliers4 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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