(2b,3a,5a,16b,17b)-2,16-di-1-Pyrrolidinylandrostane-3,17-diol 3,17-Diacetate

HCID 178833427CAS 1190105-62-4
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Basic information

Standard SMILES
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCC1
InChIKey
GFNZHXVARJKQRN-OBIZLECESA-N
Molecular formula
C31H50N2O4
Average molar mass
514.7 g/mol

Names & identifiers

Preferred name
(2b,3a,5a,16b,17b)-2,16-di-1-Pyrrolidinylandrostane-3,17-diol 3,17-Diacetate
IUPAC
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2,16-dipyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
English name
GFNZHXVARJKQRN-OBIZLECESA-N
Molecular formula
C31H50N2O4
Molecular weight
514.75

Names & synonyms

1190105-62-4(2b,3a,5a,16b,17b)-2,16-di-1-Pyrrolidinylandrostane-3,17-diol 3,17-Diacetate(2beta,3alpha,5alpha,16beta,17beta)-2,16-di-1-Pyrrolidinylandrostane-3,17-diol 3,17-DiacetateRocuronium Bromide Impurity 56(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,16-di(pyrrolidin-1-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-3,17-diyl diacetateGFNZHXVARJKQRN-OBIZLECESA-N(2β,3α,5α,16β,17β)-2,16-di-1-Pyrrolidinylandrostane-3,17-diol 3,17-DiacetateAndrostane-3,17-diol, 2,16-di-1-pyrrolidinyl-, 3,17-diacetate, (2β,3α,5α,16β,17β)-

Database identifiers

CAS
1190105-62-4

Properties

Computed structural properties

XLogP
5.8
Topological polar surface area
59.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
6
Heavy atoms
37

Physicochemical properties

Boiling point
566.8 · 566.8±50.0 °C(Predicted)
Density
1.15 · 1.15±0.1 g/cm3(Predicted)
pka
9.63 · 9.63±0.20(Predicted)
form
Solid
color
Yellow

Chemistry & industry

Applications

Uses(2b,3a,5a,16b,17b)-2,16-di-1-Pyrrolidinylandrostane-3,17-diol 3,17-Diacetate is an impuritiy of Rocuronium bromide (R639500), an aminosteroid and a competitive neuromuscular blocker.

Suppliers14 total

湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
深圳摩科生化科技有限公司18627923403 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]

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