1-((2Beta,3alpha,5alpha,16beta,17beta)-3-(acetyloxy)-17-hydroxy-2-(4-morpholinyl)androstan-16-YL)-1-(2-propenyl)pyrrolidinium bromide

HCID 126455958CAS 1190105-65-7

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Basic information

Standard SMILES: C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1.[Br-]
InChIKey: WXZVCMSZGNGDKJ-FMCCZJBLSA-M
Molecular formula: C32H53BrN2O3
Average molar mass: 593.7 g/mol

Names & identifiers

Preferred name: 1-((2Beta,3alpha,5alpha,16beta,17beta)-3-(acetyloxy)-17-hydroxy-2-(4-morpholinyl)androstan-16-YL)-1-(2-propenyl)pyrrolidinium bromide
IUPAC: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide
English name: 2-Pyrrolidinyl Desmorpholinylrocuronium Bromide
Molecular formula: C32H53N2O3.Br
Molecular weight: 593.68

Names & synonyms

1190105-65-71-((2Beta,3alpha,5alpha,16beta,17beta)-3-(acetyloxy)-17-hydroxy-2-(4-morpholinyl)androstan-16-YL)-1-(2-propenyl)pyrrolidinium bromide1-[(2BETA,3ALPHA,5ALPHA,16BETA,17BETA)-3-(ACETYLOXY)-17-HYDROXY-2-(4-MORPHOLINYL)ANDROSTAN-16-YL]-1-(2-PROPENYL)PYRROLIDINIUM BROMIDERefChem:418374806-461-12-Pyrrolidinyl Desmorpholinylrocuronium BromideRocuronium Bromide EP Impurity E1-((2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetoxy-3-hydroxy-10,13-dimethyl-2-(pyrrolidin-1-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-16-yl)-1-allylpyrrolidin-1-ium bromideRocuronium EP Impurity EPyrrolidinium, 1-[(2ss,3a,5a,16ss,17ss)-17-(acetyloxy)-3-hydroxy-2-(1-pyrrolidinyl)androstan-16-yl]-1-(2-propen-1-yl)-, bromide (1:1); 1-[17ss-Acetoxy-3a-hydroxy-2ss-(pyrrolidin-1-yl)-5a-androstan-16ss-yl]-1-(prop-2-enyl)pyrrolidinium BromideRocuronium impurity EFR178961

Show more names

WXZVCMSZGNGDKJ-FMCCZJBLSA-MRocuronium Bromide Intermediate E1-((2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)Rocuronium Bromide EP Impurity E BromideRocuronium Bromide Impurity 5(EP Impurity E)α-(2-Oxopyrrolidino)valerophenone-d6 (Major)RocuroniuM BroMide IMpurity 18 (EP iMpurity E)

Database identifiers

CAS: 1190105-65-7
PubChem CID: 126455958
EC Number: 806-461-1

Properties

Computed structural properties

Topological polar surface area: 49.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 38
Formal charge: 0
Complexity: 879

Physicochemical properties

Melting point: 151 °C · >151°C (dec.)
storage temp.: -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
solubility: Chloroform (Slightly), Methanol (Slightly, Sonicated), Water (Slightly)
form: Solid
color: White to Light Beige
Stability: Hygroscopic
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 310 · H310-H330-H300
Precautionary statements: 264 · P264-P270-P301+P310-P321-P330-P405-P501-P262-P264-P270-P280-P302+P350-P310-P322-P361-P363-P405-P501-P260-P271-P284-P304+P340-P310-P320-P403+P233-P405-P501

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Danger

H300 (50%): Fatal if swallowed [Danger Acute toxicity, oral]

P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 2 (50%)

Safety data

Signal word: Danger
Symbol(GHS): GHS06
Hazard statements: H310-H330-H300
Precautionary statements: P264-P270-P301+P310-P321-P330-P405-P501-P262-P264-P270-P280-P302+P350-P310-P322-P361-P363-P405-P501-P260-P271-P284-P304+P340-P310-P320-P403+P233-P405-P501

Chemistry & industry

Applications

Uses2-Pyrrolidinyl desmorpholinylrocuronium Bromide (Rocuronium EP Impurity E) is an impuritiy of Rocuronium bromide (R639500), an aminosteroid and a competitive neuromuscular blocker.

Uses2-Pyrrolidinyl desmorpholinylrocuronium bromide is an impuritiy of Rocuronium bromide (R639500), an aminosteroid and a competitive neuromuscular blocker.

Suppliers50 total

济南百隆化学有限公司[email protected] · [email protected]

怀化元研达生物技术有限责任公司18711085600 · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

广州隽唐科技有限公司020-36607679 13502246435 · [email protected]

Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]

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