Basic information
- CAS
8067-82-1- Standard SMILES
CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C.CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C- InChIKey
YYPNLXNMXQFMHG-GSEHKNNPSA-N- Molecular formula
- C44H66O8
- Average molar mass
- 723 g/mol
- Monoisotopic mass
- 722.47576906
Names & identifiers
- Preferred name
- Saffan
- IUPAC
- (3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;[2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
- English name
- (3R,5S,8S,9S,10S,13R,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3 ,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11- one: [2-[(3R,5S,8S,9S,10S,13R,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo -1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthr en-17-yl]-2-oxo-ethyl] acetate
- Molecular formula
- C44H66O8
- Molecular weight
- 722.99004
Names & synonyms
Saffan8067-82-1RefChem:388780AlfathesinAlphadioneAlfatesineAurantexALTHESINAlfatesine [French]CT-1341(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;[2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetatePregnane-11,20-dione, 21-(acetyloxy)-3-hydroxy-, (3alpha,5alpha)-, mixt. with (3alpha,5alpha)-3-hydroxypregnane-11,20-dione
Show more names
αdioneAlfaxalone Alfadolone MixtureMixture with alfadolone acetate(3α,5α)-3-Hydroxy-11,20-dioxopregnan-21-yl acetate - (3α,5α)-3-hy droxypregnane-11,20-dione (1:1)(3R,5S,8S,9S,10S,13R,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3 ,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11- one: [2-[(3R,5S,8S,9S,10S,13R,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo -1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthr en-17-yl]-2-oxo-ethyl] acetate
Properties
Computed structural properties
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,260
Physicochemical properties
- Toxicity
- 50 in · LD50 in mice (mg/kg): 140 i.p., 47 i.v. (Al-Khawashki)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 in mice (mg/kg): 140 i.p., 47 i.v. (Al-Khawashki)
Chemistry & industry
Suppliers1 total
CLEARSYNTH LABS LTD.+91-22-45045900 · [email protected]
Related reactions
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Compound notes
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