Androst-5-ene-3-beta,17-alpha-diol di(acetate)
Basic information
- CAS
53991-48-3- Standard SMILES
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1- InChIKey
QXKRUGDXPWHXHL-MHYDGWTMSA-N- Molecular formula
- C23H34O4
- Average molar mass
- 374.5 g/mol
- Monoisotopic mass
- 374.24570956
Names & identifiers
- Preferred name
- Androst-5-ene-3-beta,17-alpha-diol di(acetate)
- IUPAC
- [(3S,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
- English name
- androst-5-ene-3-beta,17-alpha-diol di(acetate)
- Molecular formula
- C23H34O4
- Molecular weight
- 374.51
Names & synonyms
53991-48-3Androst-5-ene-3-beta,17-alpha-diol di(acetate)EINECS 258-906-9QXKRUGDXPWHXHL-MHYDGWTMSA-NDTXSID701251554NS000884193beta,17alpha-Androst-5-ene-3,17-diyl diacetateAndrost-5-ene-3,17-diol, diacetate, (3I(2),17I+/-)-androst-5-ene-3-β,17-α-diol di(acetate)Androst-5-ene-3,17-diol, diacetate, (3β,17α)- (9CI)
Database identifiers
- CAS
53991-48-3- PubChem CID
- 104667
- DTXSID
DTXSID701251554- EC Number
- 258-906-9
- Nikkaji
- J279.553A
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 667
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 166 · 166-167 °C(Solv: ethanol (64-17-5))
- Boiling point
- 448.9 · 448.9±45.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…