16beta-Bromo-3beta,17alpha-dihydroxy-5alpha-pregnane-11,20-dione
Basic information
- CAS
1780-98-9- Standard SMILES
CC(=O)[C@@]1(O)[C@@H](Br)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C- InChIKey
JROPAJOQOJBRHP-HTMMRMGMSA-N- Molecular formula
- C21H31BrO4
- Average molar mass
- 427.4 g/mol
- Monoisotopic mass
- 426.14057
Names & identifiers
- Preferred name
- 16beta-Bromo-3beta,17alpha-dihydroxy-5alpha-pregnane-11,20-dione
- IUPAC
- (3S,5S,8S,9S,10S,13S,14S,16S,17R)-17-acetyl-16-bromo-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
Names & synonyms
1780-98-916beta-Bromo-3beta,17alpha-dihydroxy-5alpha-pregnane-11,20-dione16-beta-Bromo-3-beta,17-alpha-dihydroxy-5-alpha-pregnane-11,20-dioneDTXSID409390225-alpha-Pregnane-11,20-dione, 16-beta-bromo-3-beta,17-alpha-dihydroxy-16-Bromo-3,17-dihydroxypregnane-11,20-dione16beta-Bromo-3beta,17-dihydroxy-5alpha-pregnane-11,20-dione
Database identifiers
- CAS
1780-98-9- PubChem CID
- 134491
- DTXSID
DTXSID40939022- Nikkaji
- J83.649D
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 650
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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