Basic information
- CAS
10026-44-5- Standard SMILES
CC(=O)OC[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C- InChIKey
VUUVQSSKKHJUHI-BLACJIEISA-N- Molecular formula
- C23H34O6
- Average molar mass
- 406.5 g/mol
- Monoisotopic mass
- 406.2355388
Names & identifiers
- Preferred name
- 11,17,20-Trihydroxy-3-oxopregn-4-en-21-yl acetate
- IUPAC
- [(2S)-2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] acetate
Names & synonyms
10026-44-5MLS002694514NSC8287611,17,20-Trihydroxy-3-oxopregn-4-en-21-yl acetateDTXSID70905311NSC-82876(20S)-11beta,17,20-Trihydroxy-3-oxopregn-4-en-21-yl acetate
Database identifiers
- CAS
10026-44-5- PubChem CID
- 256286
- DTXSID
DTXSID70905311
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 746
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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