17alpha-Ethyl-5alpha-estrane-3alpha,17beta-diol
Basic information
- CAS
6961-15-5- Standard SMILES
CC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@@H]4[C@H]3CC[C@@]21C- InChIKey
GUBNWXDDDXQJOQ-GAXNORQESA-N- Molecular formula
- C20H34O2
- Average molar mass
- 306.5 g/mol
- Monoisotopic mass
- 306.25588032
Names & identifiers
- Preferred name
- 17alpha-Ethyl-5alpha-estrane-3alpha,17beta-diol
- IUPAC
- (3R,5S,8R,9R,10S,13S,14S,17S)-17-ethyl-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
- English name
- (3α,5α,17α)-19-Norpregnane-3,17-diol
- Molecular formula
- C20H34O2
- Molecular weight
- 306.48
Names & synonyms
6961-15-517alpha-Ethyl-5alpha-estrane-3alpha,17beta-diol41JO2BDJ1MNSC-61713(3alpha,5alpha,17alpha)-19-Norpregnane-3,17-diolUNII-41JO2BDJ1M19-Nor-5alpha,17alpha-pregnane-3alpha,17-diol17alpha-Ethyl-5a-estrane-3alpha,17beta-diol19-Norpregnane-3,17-diol, (3alpha,5alpha,17alpha)-17.ALPHA.-ETHYL-5A-ESTRANE-3.ALPHA.,17.BETA.-DIOL19-NOR-5.ALPHA.,17.ALPHA.-PREGNANE-3.ALPHA.,17-DIOL(3.ALPHA.,5.ALPHA.,17.ALPHA.)-19-NORPREGNANE-3,17-DIOL
Show more names
17α-Ethyl-5α-estrane-3α,17β-diol19-Nor-5α,17α-pregnane-3α,17-diol(3α,5α,17α)-19-Norpregnane-3,17-diol19-Norpregnane-3,17-diol, (3α,5α,17α)-(3α,5α,17α)-19-Norpregnane-3,17-diol, CAS 6961-15-5
17.ALPHA.-ETHYL-5.ALPHA.-ESTRANE-3.ALPHA.,17.BETA.-DIOL19-NORPREGNANE-3,17-DIOL, (3.ALPHA.,5.ALPHA.,17.ALPHA.)-RefChem:79274(3a,5a,17a)-19-Norpregnane-3,17-diol(3R,5S,8R,9R,10S,13S,14S,17S)-17-ethyl-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diolNSC 61713DTXSID001024451NSC61713
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 435
Physicochemical properties
- Melting point
- 189 · 189-190 °C(Solvent: Acetone; Ligroine)
- Boiling point
- 430.01 · 430.010±18.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.059 · 1.059±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- solubility
- soluble in No data available
- pka
- 15.111 · 15.111±0.60(predicted)
- FDA UNII
- 41 JO2BDJ1M · 41JO2BDJ1M
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H361fd (100%): Suspected of damaging fertility; Suspected of damaging the unborn child [Warning Reproductive toxicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesRepr. 2 (100%)
Chemistry & industry
Applications
UsesA major equine metabolite of Norethandrolone (N675000).
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Compound notes
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