Basic information
- CAS
54498-67-8- Standard SMILES
CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CCC23OCCS3)C1- InChIKey
PVMWNUGBQSMJMG-UHFFFAOYSA-N- Molecular formula
- C23H34O3S
- Average molar mass
- 390.6 g/mol
- Monoisotopic mass
- 390.22286612
Names & identifiers
- Preferred name
- 10,13-Dimethyl-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydrospiro[cyclopenta[a]phenanthrene-17,2'-[1,3]oxathiolan]-3-yl acetate
- IUPAC
- (10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-oxathiolane]-3-yl) acetate
- English name
- 3β-Acetyloxyandrost-5-en-17-one ethylene thioacetal
- Molecular formula
- C23H34O3S
- Molecular weight
- 390.58
Names & synonyms
54498-67-810,13-dimethyl-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydrospiro[cyclopenta[a]phenanthrene-17,2'-[1,3]oxathiolan]-3-yl acetateNSC119012DTXSID20297899PVMWNUGBQSMJMG-UHFFFAOYSA-NNSC-119012Androst-5-en-17-one, 3-(acetyloxy)-, cyclic 17-(1,2-ethanediyl monothioacetal), (3.beta.)-Androst-5-en-17-one, cyclic 17-(1,2-ethanediyl monothioacetal), (3.beta.)-9a,11a-Dimethyl-2,3,3a,3b,4,6,7,8,9,9a,9b,10,11,11a-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-[1,3]oxathiolan]-7-yl acetate3β-Acetyloxyandrost-5-en-17-one ethylene thioacetal(17Ξ)-3β-acetoxy-spiro[androst-5-en-17,2'-[1,3]oxathiolane]Androst-5-en-17-one, 3-(acetyloxy)-, cyclic 17-(1,2-ethanediyl monothioacetal), (3β)-
Database identifiers
- CAS
54498-67-8- PubChem CID
- 273639
- DTXSID
DTXSID20297899
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 60.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 675
Physicochemical properties
- Melting point
- 174 · 174-176 °C(Solvent: Chloroform; Methanol)
- Boiling point
- 500.973 · 500.973±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.176 · 1.176±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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