3beta,17,21-Trihydroxypregn-5-en-20-one 3,21-di(acetate)
Basic information
- CAS
3517-42-8- Standard SMILES
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C- InChIKey
OTNAVSJAMNLXPF-BSXCMTNWSA-N- Molecular formula
- C25H36O6
- Average molar mass
- 432.5 g/mol
- Monoisotopic mass
- 432.25118886
Names & identifiers
- Preferred name
- 3beta,17,21-Trihydroxypregn-5-en-20-one 3,21-di(acetate)
- IUPAC
- [2-[(3S,8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Names & synonyms
EINECS 222-525-63beta,17,21-Trihydroxypregn-5-en-20-one 3,21-di(acetate)3517-42-8NSC 115895RefChem:282871222-525-6SCHEMBL11123984AKOS032429595NS000491762-((3S,8R,9S,10R,13S,14S,17R)-3-acetoxy-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate
Database identifiers
- CAS
3517-42-8- PubChem CID
- 107403
- EC Number
- 222-525-6
- Nikkaji
- J22.715C
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 89.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 817
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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