2beta-(4-Morpholinyl)-16beta-(1-pyrrolidinyl)-5alpha-androstane-3alpha,17beta-diol 17-acetate

HCID 16064933
노트반응
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기본 정보

CAS
119302-24-8
표준 SMILES
CC(=O)O[C@H]1[C@@H](N2CCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCOCC5)C[C@]4(C)[C@H]3CC[C@@]21C
InChIKey
YBZSVMDKHBRYNB-RIQJFVKASA-N
분자식
C29H48N2O4
평균 분자량
488.7 g/mol
단동위원소 질량
488.36140802

이름 및 식별자

우선 이름
2beta-(4-Morpholinyl)-16beta-(1-pyrrolidinyl)-5alpha-androstane-3alpha,17beta-diol 17-acetate
IUPAC
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-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
영어명
(2b,3a,5a,16b,17b)-17-Acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane
분자식
C29H48N2O4
분자량
488.7

이름 및 동의어

119302-24-82beta-(4-Morpholinyl)-16beta-(1-pyrrolidinyl)-5alpha-androstane-3alpha,17beta-diol 17-acetateRefChem:483979(2b,3a,5a,16b,17b)-17-Acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstaneRocuronium Bromide EP Impurity AMFCD09833552TA73HT9XMF(2beta,3alpha,5alpha,16beta,17beta)-17-acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetateAndrostane-3,17-diol, 2-(4-morpholinyl)-16-(1-pyrrolidinyl)-, 17-acetate, (2beta,3alpha,5alpha,16beta,17beta)-Rocuronium EP Impurity A(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholino-16-(pyrrolidin-1-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate
이름 더 보기
2-β-(4-Morpholinyl)-16β-(1-pyrrolidinyl)-5a-androstan-3a,17β-diol-17-acetateLK-8Rocuronium intermediate 8RocuroniuM interMediate DRocuronium Bromide Impurity IRocuronium Bromide Intermediate 8Rocuronium Bromide Intermediate 2Rocuronium USP Related Compound A
YBZSVMDKHBRYNB-RIQJFVKASA-NC29H48N2O4(2?,3?,5?,16?,17?)-17-Acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane3alpha-Hydroxy-2beta-(morpholin-4-yl)-16beta-(pyrrolidin-1-yl)-5alpha-androstan-17beta-yl AcetateUNII-TA73HT9XMFDESALLYL ROCURONIUMEC 601-596-0SCHEMBL1036319

데이터베이스 식별자

CAS
119302-24-8
PubChem CID
16064933
DTXSID
DTXSID601035727
UNII
TA73HT9XMF
EC Number
601-596-0

물성

구조 계산 물성

XLogP
4.4
극성 표면적
62.2 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
6
회전 가능 결합 수
4
무거운 원자 수
35

물리화학적 성질

녹는점
152 · 152-156°C
끓는 점
574.1 · 574.1±50.0 °C(Predicted)
밀도
1.17 · 1.17
증기압
0 Pa · 0Pa at 25℃
저장 조건
2 · 2-8°C
용해도
클로로포름(약간 용해됨), DMSO(약간 용해됨, 가열), 메탄올(약간 용해됨)

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationREACH registered substance: (2β,3α,5α,16β,17β)-17-Acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane (EC: 601-596-0)
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

안전 데이터

신호 어
Warning
유해·위험 문구
암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H315

화학 및 산업

응용 분야

용도(2b,3a,5a,16b,17b)-17-Acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane is used in the synthesis of the neuromuscular blocking agent rocuronium bromide.

상·하류 제품 정보

공급사100 곳

北京华美互利生物化工010-56205725 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]

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