Basic information
- CAS
3386-00-3- Standard SMILES
CC1([C@@]2(O)CC[C@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@H]4CC[C@@]32C)OCCO6)OCCO1- InChIKey
KARXFOGOCKEIEE-FEUZRFKMSA-N- Molecular formula
- C25H38O5
- Average molar mass
- 418.6 g/mol
- Monoisotopic mass
- 418.27192431
Names & identifiers
- Preferred name
- 17-Hydroxypregn-5-ene-3,20-dione cyclic bis(ethylene acetal)
- IUPAC
- (8'R,9'S,10'R,13'S,14'S,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
- English name
- 17-hydroxypregn-5-ene-3,20-dione cyclic bis(ethylene acetal)
- Molecular formula
- C25H38O5
- Molecular weight
- 418.57
Names & synonyms
3386-00-317-Hydroxypregn-5-ene-3,20-dione cyclic bis(ethylene acetal)(8'R,9'S,10'R,13'S,14'S,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol17alpha-Hydroxypregn-5-ene-3,20-dione-3,20-bis(ethyleneketal)EINECS 222-203-5KARXFOGOCKEIEE-FEUZRFKMSA-N17|A-Hydroxypregn-5-ene-3,20-dione-3,20-bis(ethyleneketal)SCHEMBL13240155DTXSID2095544717-Hydroxy-pregn-5-ene-3,20-dione Cyclic Bis(1,2-ethanediyl Acetal)(1R,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,3a,3b,4,6,8,9,9a,9b,10,11,11a-tetradecahydrospiro[cyclopenta[a]phenanthrene-7,2'-[1,3]dioxolan]-1-ol17?-Hydroxypregn-5-ene-3,20-dione-3,20-bis(ethyleneketal)
Show more names
3,3:20,20-Bis-(aethylendioxy)-Δ5-pregnenol-(17)17-Hydroxypregn-5-ene-3,20-dione bis(ethylene acetal)17α-Hydroxypregn-5-ene-3,20-dione-3,20-bis(ethyleneketal)
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 57.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 751
Physicochemical properties
- Melting point
- 209.5 · 209.5-212 °C
- Boiling point
- 535.3 · 535.3±50.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- solubility
- soluble in Dichloromethane, Ethyl Acetate, Methanol
- form
- Solid
- pka
- 15.05 · 15.05±0.60(Predicted)
- color
- White
Chemistry & industry
Applications
UsesAn intermediate for the synthesis of labelled progestogens
Upstream & downstream products
Downstream products
Suppliers5 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…