バルネムリン塩酸塩標準品

Valnemulin Hydrochloride

HCID 60195218CAS 133868-46-9

部分構造検索類似構造を探す

基本情報

標準SMILES: C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.Cl
InChIKey: MFBPRQKHDIVLOJ-AFFLPQGKSA-N
分子式: C31H53ClN2O5S
平均分子量: 601.3 g/mol
単同位体質量: 600.33637148

概要

See also: Valnemulin (has active moiety).

名称と識別子

優先名称: Valnemulin Hydrochloride
IUPAC: [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate;hydrochloride
現地名: バルネムリン塩酸塩標準品
英語名: VALNEMULIN HYDROCHLORIDE
分子式: C31H52N2O5S.ClH
分子量: 601.28

名称と別名

Valnemulin hydrochloride133868-46-9UNII-W1GDP58BNQW1GDP58BNQDTXSID30158407RefChem:56296DTXCID8080898((2-((R)-2-Amino-3-methylbutyramido)-1,1-dimethylethyl)thio)acetic Acid, 8-ester with (3aS,4R,5S,6S,8R,9R,9aR,10R)-octahydro-5,8-dihydroxy-4,6,9,10-tetramethyl-6-vinyl-3a,9-propano-3ah-cyclopentacycloocten-1(4H)-one HydrochlorideValnemulin HClEconorValnemulin hydrochloride [MI]MFCD08458958

名称をさらに表示

バルネムリン塩酸塩標準品バルネムリン塩酸塩塩酸バルネムリンバルネムリン塩酸塩EtodoiacValneMulin hydVALNEMULIN HYDROCHValnemulin HydrochloridVonimorin hydrochloride

((2-((R)-2-Amino-3-methylbutyramido)-1,1-dimethylethyl)thio)acetic acid, 8-ester with (3aS,4R,5S,6S,8R,9R,9aR,10R)-octahydro-5,8- dihydroxy-4,6,9,10-tetramethyl-6-vinyl-3a,9-propano-3ah- cyclopentacycloocten-1(4H)-one hydrochloride[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate;hydrochlorideC31H53ClN2O5SValnemulin hydrochloride; (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-Ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propano-3aH-cyclopenta[8]annulen-8-yl [[2-[[(2R)-2-amino-3-methylbutanoyl]amino]-1,1-dimethylethyl]sulfanyl]acetate hydrochlorideValnemulin HydroclorideValnemulin hydrochloride CRSorb1222743SCHEMBL1457012

データベース識別子

CAS: 133868-46-9
PubChem CID: 60195218
DTXSID: DTXSID30158407
ChEMBL: CHEMBL4591422
UNII: W1GDP58BNQ
EC Number: 685-606-9

物性

構造計算による物性

極性表面積: 144 Å²
水素結合供与体数: 4
水素結合受容体数: 7
回転可能結合数: 10
重原子数: 40
形式電荷: 0
複雑度: 969

物理化学的性質

融点: 140 · 140-143C
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
溶解性: DMSO（微量）、エタノール（微量）、メタノール（微量）
外見: Solid
色: ホワイトからオフホワイト
Merck: 14 · 14,9911
InChIKey: MFBPRQKHDIVLOJ-AFFLPQGKSA-N
SMILES: C[C@H]1[C@@H]([C@](C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)C2([C@H](C)CCC31CCC(=O)[C@]32[H])C)(C)C=C)O.Cl |&1:1,2,3,5,18,24,33,r|

化学的性質

化学的特性White to Off-White Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P304+P340, P305+P351+P338, P319, P330, P337+P317, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
hs_code: 2941.90.5000
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用Valnemulin hydrochloride is the salt prepared from valnemulin taking advantage of the basic amino group which protonates and readily forms the salt in hydrochloric acid solutions. The hydrochloride is the preferred formulation for pharmaceutical applications. Valnemulin is a broad spectrum antibiotic used to control gastrointestinal infections in animals, and shows no cross resistance to other antibiotic classes. Like all the pleuromutilins, valnemulin inhibits protein synthesis by binding to domain V of 23S RNA.

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