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2,3-dihydroxypropyl [(8R,9S,10R,14S)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] carbonate

HCID 189503
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Basic information

CAS
117635-12-8
Standard SMILES
C#CC1(OC(=O)OCC(O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CCC21CC
InChIKey
PPRNUQISAYHHRM-PGSQVQSVSA-N
Molecular formula
C25H34O6
Average molar mass
430.5 g/mol
Monoisotopic mass
430.2355388

Names & identifiers

Preferred name
2,3-dihydroxypropyl [(8R,9S,10R,14S)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] carbonate
IUPAC
2,3-dihydroxypropyl [(8R,9S,10R,14S)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] carbonate
English name
Levonorgestrel Glycidol
Molecular formula
C25H34O6
Molecular weight
430.53

Names & synonyms

Levonorgestrel glycidol117635-12-82,3-dihydroxypropyl [(8R,9S,10R,14S)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] carbonate18,19-Dinorpregn-4-en-20-yn-3-one, 17-(((2,3-dihydroxypropoxy)carbonyl)oxy)-13-ethyl-, (17alpha)-Atracurium Impurity 3818,19-Dinorpregn-4-en-20-yn-3-one, 17-[[(2,3-dihydroxypropoxy)carbonyl]oxy]-13-ethyl-, (17α)- (9CI)

Database identifiers

CAS
117635-12-8
PubChem CID
189503

Properties

Computed structural properties

XLogP
3
Topological polar surface area
93.1 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
6
Rotatable bonds
8
Heavy atoms
31
Formal charge
0
Complexity
808

Physicochemical properties

Boiling point
628.5 · 628.5±55.0 °C(Predicted)
Density
1.24 · 1.24±0.1 g/cm3(Predicted)
pka
13.14 · 13.14±0.20(Predicted)

Chemistry & industry

Applications

UsesLevonorgestrel Glycidol is a prodrug of Levonorgestrel, a hormonal medication used in birth control.

Suppliers1 total

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Compound notes

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