AG009B8H

133868-46-9 | Acetic acid, 2-​[[2-​[[(2R)​-​2-​amino-​3-​methyl-​1-​oxobutyl]​amino]​-​1,​1-​dimethylethyl]​thio]​-​, (3aS,​4R,​5S,​6S,​8R,​9R,​9aR,​10R)​-​6-​ethenyldecahydro-​5-​hydroxy-​4,​6,​9,​10-​tetramethyl-​1-​oxo-​3a,​9-​propano-​3aH-​cyclopentacycloocten​-​8-​yl ester, hydrochloride (1:1)

AG009B8H

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CAS Number	133868-46-9
Catalog Number	AG009B8H(AGN-PC-0PK4OG)
Chemical Name	Acetic acid, 2-​[[2-​[[(2R)​-​2-​amino-​3-​methyl-​1-​oxobutyl]​amino]​-​1,​1-​dimethylethyl]​thio]​-​, (3aS,​4R,​5S,​6S,​8R,​9R,​9aR,​10R)​-​6-​ethenyldecahydro-​5-​hydroxy-​4,​6,​9,​10-​tetramethyl-​1-​oxo-​3a,​9-​propano-​3aH-​cyclopentacycloocten​-​8-​yl ester, hydrochloride (1:1)
IUPAC Name	[(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
InChI	InChI=1S/C31H52N2O5S.ClH/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31;/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37);1H/t19-,20+,22-,24-,25+,26+,29-,30+,31+;/m1./s1
InChI Key	MFBPRQKHDIVLOJ-AFFLPQGKSA-N
MDL Number	MFCD08458958
Molecular Formula	C31H53ClN2O5S
Molecular Weight	601.2809
SMILES	C[C@@H]1C23[C@H](C(C)([C@@H](C[C@]([C@H]1O)(C=C)C)OC(=O)CSC(CNC(=O)[C@@H](C(C)C)N)(C)C)[C@@H](CC3)C)C(=O)CC2.Cl
UNII	W1GDP58BNQ
Synonyms	Valnemulin HCl, Valnemulin hydrochloride, 133868-46-9, UNII-W1GDP58BNQ, W1GDP58BNQ, valnemulin-hcl, etate hydrochloride, C31H52N2O5S.ClH, SCHEMBL1457012, 2-yl)thio)acetate hydrochloride, DTXSID30158407, 2786AH, s4216, J-006445, Valnemulin hydrochloride, VETRANAL(TM), analytical standard, Valnemulin hydrochloride, European Pharmacopoeia (EP) Reference Standard, Valnemulin for peak identification, European Pharmacopoeia (EP) Reference Standard, (3aR,4R,5R,7S,8S,9R,9aS,12R)-8-hydroxy-4,7,9,12-tetramethyl-3-oxo-7-vinyldecahydro-4,9a-propanocyclopenta[8]annulen-5-yl 2-((1-((R)-2-amino-3-methylbutanamido)-2-methylpropan-, (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]ac, (S)-1-(1-(imidazo[1,2-a]pyridin-6-yl)ethyl)-6-(1-methyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-[1,2,3]triazolo[4,5-b]pyrazine, Acetic acid, 2-[[2-[[(2R)-2-amino-3-methyl-1-oxobutyl]amino]-1,1-dimethylethyl]thio]-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester, hydrochloride (1:1), Econor, Valnemulin (Hydrochloride), Valnemulin hydrochloride [MI], B1865, ((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, 101312-92-9,

Complexity	969
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	9
Defined Bond Stereocenter Count	0
Exact Mass	600.336g/mol
Formal Charge	0
Heavy Atom Count	40
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	601.284g/mol
Monoisotopic Mass	600.336g/mol
Rotatable Bond Count	10
Topological Polar Surface Area	144A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	9
Hazard statements	H302-H319-H335-H410
Packing Group	Ⅲ
Precautionary statements	P261-P273-P305+P351+P338
UN Code	UN 3077

Certificate of Analysis

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