Basic information
- CAS
66791-46-6- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CC1CCCCCCC1- InChIKey
CZCGBAHDFURTGU-VMBLQBCYSA-N- Molecular formula
- C28H40O3
- Average molar mass
- 424.6 g/mol
- Monoisotopic mass
- 424.29774513
Overview
17-Estradiol cyclooctyl acetate is a steroid ester.
Names & identifiers
- Preferred name
- Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-cyclooctaneacetate
- IUPAC
- [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-cyclooctylacetate
- English name
- estra-1,3,5(10)-triene-3,17beta-diol 17-(cyclooctaneacetate)
- Molecular formula
- C28H40O3
- Molecular weight
- 424.62
Names & synonyms
17-Estradiol cyclooctyl acetate66791-46-6RefChem:921174E2-COOAEstra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-cyclooctaneacetate266-479-5[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-cyclooctylacetateEINECS 266-479-5Estradiol cyclooctyl acetateSCHEMBL9547829SCHEMBL32662059DTXSID10985354
Show more names
Estra-1,3,5(10)-triene-3,17β-diol 17-cyclooctylacetateEstra-1,3,5(10)-triene-3,17-diol (17β)-, 17-cyclooctaneacetate (9CI)
CHEBI:231104Estradiol 17beta-cyclooctylacetateNS000536443-Hydroxyestra-1(10),2,4-trien-17beta-yl cyclooctylacetateEstra-1,3,5(10)-triene-3,17beta-diol 17-(cyclooctaneacetate)
Database identifiers
- CAS
66791-46-6
Properties
Computed structural properties
- XLogP
- 8.3
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 624
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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