基本信息
- 标准SMILES
C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1.[Br-]- InChIKey
OYTJKRAYGYRUJK-FMCCZJBLSA-M- 分子式
- C32H53BrN2O4
- 平均分子量
- 609.7 g/mol
- 单同位素质量
- 608.31887028
概述
Rocuronium bromide is the organic bromide salt of a 5alpha androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents. It has a role as a muscle relaxant and a neuromuscular agent. It is a quaternary ammonium salt and an organic bromide salt. It contains a rocuronium. It derives from a hydride of a 5alpha-androstane.
名称与标识
- 首选名称
- Rocuronium Bromide
- IUPAC
- [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-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
名称与别名
ROCURONIUM BROMIDE119302-91-9ORG 9426bromuro de rocuroniobromure de rocuroniumOrg-9426DTXSID7023566I65MW4OFHZrocuronii bromidumorg9426CHEBI:8885DTXCID503566
展开更多名称
Pyrrolidinium, 1-[(2beta,3alpha,5alpha,16beta,17beta)-17-(acetyloxy)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl]-1-(2-propenyl)-, bromide[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;bromidePyrrolidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-17-(acetyloxy)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl)-1-(2-propenyl)-, bromide((2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl) acetate;bromideRefChem:56464M03AC09ZemuronEsmeron
数据库标识
- CAS
119302-91-9- PubChem CID
- 441351
- DTXSID
DTXSID7023566- ChEMBL
CHEMBL1200648- ChEBI
CHEBI:8885- UNII
- I65MW4OFHZ
- EC Number
- 601-597-6
性质
结构计算性质
- 极性表面积
- 59 Ų
- 氢键供体
- 1
- 氢键受体
- 6
- 可旋转键
- 6
- 重原子
- 39
- 形式电荷
- 0
- 复杂度
- 898
实验与物化性质
Human Drugs
Breast Feeding; Lactation; Muscle Relaxants; Neuromuscular Nondepolarizing Agents
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
安全与法规
GHS分类
GHS Classification
This chemical does not meet GHS hazard criteria for 7.7% (2 of 26) of reports.
Danger
H302 (73.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P316, P317, P321, P330, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 26 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危害信息
Hazard Classes and CategoriesAcute Tox. 4 (73.1%)
毒理信息
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Rocuronium bromide
vNo-DILI-concern
0
No match
DOI:10.1016/j.drudis.2016.02.015
Effects During Pregnancy and Lactation◉ Summary of Use during Lactation
化学与工业
药理信息
ATC Code
M - Musculo-skeletal system
QM - Musculo-skeletal system
FDA Pharmacological Classification
ROCURONIUM BROMIDE
Nondepolarizing Neuromuscular Blocker [EPC]; Neuromuscular Nondepolarizing Blockade [PE]
MeSH Pharmacological Classification
Drugs that interrupt transmission at the skeletal neuromuscular junction without causing depolarization of the motor end plate. They prevent acetylcholine from triggering muscle contraction and are used as muscle relaxants during electroshock treatments, in convulsive states, and as anesthesia adjuvants.
用途与制造
UsesUse (kg; approx.) in Germany (2009): >100
相关反应
4 条
关联笔记
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