Estradiol mixture with estriol and estrone
Basic information
- CAS
79275-73-3- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O.C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O- InChIKey
GVYXYMBQFWEWRH-MXEORCBVSA-N- Molecular formula
- C54H70O7
- Average molar mass
- 831.1 g/mol
- Monoisotopic mass
- 830.51215457
Names & identifiers
- Preferred name
- Estradiol mixture with estriol and estrone
- IUPAC
- (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
- English name
- hormonin
- Molecular formula
- C54H70O7
- Molecular weight
- 831.15
Names & synonyms
RefChem:108428079275-73-3(8r,9s,13s,14s)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-one;(8r,9s,13s,14s,17s)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8r,9s,13s,14s,16r,17r)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triolSCHEMBL9101574Estra-1,3,5(10)-trien-17-one, 3-hydroxy-, mixt. with (17beta)-estra-1,3,5(10)-triene-3,17-diol and (16alpha,17beta)-estra-1,3,5(10)-triene-3,16,17-triol
Database identifiers
- CAS
79275-73-3- PubChem CID
- 133183
Properties
Computed structural properties
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 0
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,210
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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