Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate
Basic information
- CAS
6626-42-2- Standard SMILES
CC(=O)Oc1ccc2c(c1)[C@@H](OC(C)=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12- InChIKey
LMXGPAGGDXVARU-ULHSUKCYSA-N- Molecular formula
- C24H30O6
- Average molar mass
- 414.5 g/mol
- Monoisotopic mass
- 414.20423867
Overview
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate is a steroid ester.
Names & identifiers
- Preferred name
- Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate
- IUPAC
- [(6S,8R,9S,13S,14S,17S)-3,6-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
- English name
- 1,3,5(10)-Estratriene-3,6α,17β-triol triacetate
- Molecular formula
- C24H30O6
- Molecular weight
- 414.49
Names & synonyms
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate6626-42-23,17-Bis(acetyloxy)estra-1,3,5(10)-trien-6-yl acetate #CHEBI:798831,3,5(10)-Estratriene-3,6alpha,17beta-triol triacetateDTXSID20984777LMXGPAGGDXVARU-ULHSUKCYSA-NNSC59873NSC-59873Estra-1,3,5(10)-triene-3,6,7-triol, triacetate, (6.alpha.,17.beta.)-[(6S,8R,9S,13S,14S,17S)-3,6-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetateEstra-1,3,5(10)-triene-3,6,17-triyl triacetate
Show more names
1,3,5(10)-Estratriene-3,6α,17β-triol triacetateEstra-1,3,5(10)-triene-3,6,17-triol, 3,6,17-triacetate, (6α,17β)-
Q271490306alpha,17beta-Estra-1,3,5(10)-triene-3,6,17-triyl triacetateEstra-1,5(10)-triene-3,6,7-triol, triacetate, (6.alpha.,17.beta.)-
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 78.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 704
Physicochemical properties
- Melting point
- 143 · 143-144 °C(Solv: methanol (67-56-1))
- Boiling point
- 505.3 · 505.3±50.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate is a steroid ester.
Related reactions
0 records
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Compound notes
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