Basic information
- CAS
121699-10-3- Standard SMILES
C[C@]12CCC(=O)CC1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](CCOS(=O)(=O)O)CC[C@@H]12- InChIKey
HVANFPMHKAMILB-XKNCWEQSSA-N- Molecular formula
- C21H32O7S
- Average molar mass
- 428.5 g/mol
- Monoisotopic mass
- 428.18687453
Overview
RN given refers to (3beta,5beta,11beta)-isomer; RN for cpd without isomeric designation not available 9/90
Names & identifiers
- Preferred name
- 3,5-Tetrahydroaldosterone sulfate
- IUPAC
- 2-[(8S,9S,10S,11S,13S,14S,17R)-13-formyl-11-hydroxy-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl hydrogen sulfate
- English name
- 3,5-tetrahydroaldosterone sulfate
- Molecular weight
- 0
Names & synonyms
THAS121699-10-33,5-Tetrahydroaldosterone sulfateRefChem:916422-[(8S,9S,10S,11S,13S,14S,17R)-13-formyl-11-hydroxy-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl hydrogen sulfateSCHEMBL29353990DTXSID5092393211-Hydroxy-3,18-dioxopregnan-21-yl hydrogen sulfate11beta-Hydroxy-3,18-dioxopregnan-21-yl hydrogen sulfate
Database identifiers
- CAS
121699-10-3- PubChem CID
- 129472
- DTXSID
DTXSID50923932
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 774
Chemistry & industry
Suppliers2 total
Alfa Chemistry+1-5166625404 · [email protected]
济南思考化学有限公司0531-0000 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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