Valnemulin Hydrochloride

HCID 60195218CAS 133868-46-9

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Basic information

Standard 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
Molecular formula: C31H53ClN2O5S
Average molar mass: 601.3 g/mol
Monoisotopic mass: 600.33637148

Overview

See also: Valnemulin (has active moiety).

Names & identifiers

Preferred name: 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
English name: VALNEMULIN HYDROCHLORIDE
Molecular formula: C31H52N2O5S.ClH
Molecular weight: 601.28

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

Topological polar surface area: 144 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 7
Rotatable bonds: 10
Heavy atoms: 40
Formal charge: 0
Complexity: 969

Physicochemical properties

Melting point: 140 · 140-143C
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: DMSO (Slightly), Ethanol (Slightly), Methanol (Slightly)
form: Solid
color: White to Off-White
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|
FDA UNII: 1 GDP58BNQ · W1GDP58BNQ
UNSPSC Code: 51101500 · 51101500
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 410 · H410-H319-H302-H400-H335
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P273-P391-P501-P273-P391-P501-P264-P280-P305+P351+P338-P337+P313P
WGK Germany: 3 · 3
HS Code: 2941.9 · 2941.90.5000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: 3
hs_code: 2941.90.5000
Signal word: Warning
Symbol(GHS): GHS07,GHS09
Storage Class: 11 - Combustible Solids
Hazard statements: H410-H319-H302-H400-H335
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P270-P301+P312-P330-P501-P273-P391-P501-P273-P391-P501-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications · 3 items

UsesHydrochloride salt Valnemulin, semisynthetic antibiotic; derivative of pleuromutilin. Antibacterial.

UsesValnemulin 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.

UsesValnemulin Hydrochloride is a semisynthetic antibiotic; derivative of pleuromutilin. Antibacterial.

Suppliers50 total

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

HubeiwidelychemicaltechnologyCo.,Ltd18627774460 · [email protected]

河北展药生物科技有限公司15369953316 +8615369953316 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

大连美仑生物技术有限公司0411-62910999 13889544652 · [email protected]

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