(2b,3a,5a,16b,17b)-17-Acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane

HCID 16064933CAS 119302-24-8

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Basic information

Standard 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
Molecular formula: C29H48N2O4
Average molar mass: 488.713 g/mol
Monoisotopic mass: 488.36140802

Names & identifiers

Preferred name: (2b,3a,5a,16b,17b)-17-Acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane
English name: (2b,3a,5a,16b,17b)-17-Acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane
Molecular formula: C29H48N2O4
Molecular weight: 488.7

Names & synonyms

2-β-(4-Morpholinyl)-16β-(1-pyrrolidinyl)-5a-androstan-3a,17β-diol-17-acetateLK-8Rocuronium EP Impurity ARocuronium intermediate 8RocuroniuM interMediate DRocuronium Bromide Impurity IRocuronium bromide EP Impurity ARocuronium Bromide Intermediate 8Rocuronium Bromide Intermediate 2Rocuronium USP Related Compound A

Database identifiers

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

Properties

Physicochemical properties

Melting point: 152 · 152-156°C
Boiling point: 574.1 · 574.1±50.0 °C(Predicted)
Density: 1.17 · 1.17
vapor pressure: 0 Pa · 0Pa at 25℃
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), DMSO (Slightly, Heated), Methanol (Slightly)
form: Solid
pka: 14.85 · 14.85±0.70(Predicted)
color: White to Light Brown
InChIKey: YBZSVMDKHBRYNB-MRKRSBMYNA-N
SMILES: [C@]12(C)CC[C@]3([C@@]([H])(CC[C@@]4([H])C[C@H](O)[C@@H](N5CCOCC5)C[C@]34C)[C@]1([H])C[C@H](N1CCCC1)[C@@H]2OC(C)=O)[H] |&1:0,4,5,9,12,14,22,24,27,33,r|
LogP: 3.9 at · 3.9 at 22℃ and pH12
FDA UNII: 73 HT9XMF · TA73HT9XMF
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315
Precautionary statements: 264 · P264-P280-P302+P352-P332+P313-P362+P364
REACH Registrations: Active

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315
REACH Registrations: Active
Precautionary statements: P264-P280-P302+P352-P332+P313-P362+P364

Chemistry & industry

Applications

Uses(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.

Upstream & downstream products

Upstream raw materials

Suppliers50 total

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]

Related reactions

3 records

New reaction record

HRID 329958As reactantuspto-grants-1990_01

HRID 1988569As reactantuspto-grants-2010_01

HRID 2099864As productuspto-grants-2009_08

Linked notes

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