17alpha-Estradiol, 3-acetate
Basic information
- CAS
15068-98-1- Standard SMILES
CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12- InChIKey
FHXBMXJMKMWVRG-OBKDMQGPSA-N- Molecular formula
- C20H26O3
- Average molar mass
- 314.4 g/mol
- Monoisotopic mass
- 314.18819469
Names & identifiers
- Preferred name
- 17alpha-Estradiol, 3-acetate
- IUPAC
- [(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
Names & synonyms
17alpha-Estradiol, 3-acetateSCHEMBL2099105DTXSID8085985615068-98-117alpha-Hydroxyestra-1(10),2,4-trien-3-yl acetate
Database identifiers
- CAS
15068-98-1- PubChem CID
- 13675141
- DTXSID
DTXSID80859856- Nikkaji
- J943.747I
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 476
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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