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

HCID 16064933CAS 119302-24-8

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Grundinformationen

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
Summenformel: C29H48N2O4
Durchschnittliche Molmasse: 488,7 g/mol
Monoisotopische Masse: 488,36140802

Namen und Bezeichner

Bevorzugter Name: 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
Englischer Name: (2b,3a,5a,16b,17b)-17-Acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane
Summenformel: C29H48N2O4
Molmasse: 488.7

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,4
Polarare Oberfläche (TPSA): 62,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 4
Schwere Atome: 35
Formalladung: 0
Komplexität: 796

Physikochemische Eigenschaften

Schmelzpunkt: 152 · 152-156°C
Siedepunkt: 574.1 · 574.1±50.0 °C(Predicted)
Dichte: 1.17 · 1.17
Dampfdruck: 0 Pa · 0Pa at 25℃
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), DMSO (Slightly, Heated), Methanol (Slightly)
Aggregatzustand: Solid
pka: 14.85 · 14.85±0.70(Predicted)
Farbe: 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

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

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%)

Sicherheitsdaten

Alarmwort: Warnung
Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H315

Chemie und Industrie

Anwendungen

Verwenden(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.