AG00EJVC

60924-38-1 | Pleuromutilin-22-mesylate

AG00EJVC

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CAS Number	60924-38-1
Catalog Number	AG00EJVC(AGN-PC-0SY49Z)
Chemical Name	Pleuromutilin-22-mesylate
IUPAC Name	[(1R,2S,3R,4R,6S,7S,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfonyloxyacetate
InChI	InChI=1S/C23H36O7S/c1-7-21(4)12-17(30-18(25)13-29-31(6,27)28)22(5)14(2)8-10-23(15(3)20(21)26)11-9-16(24)19(22)23/h7,14-15,17,19-20,26H,1,8-13H2,2-6H3/t14-,15-,17+,19-,20-,21+,22-,23-/m1/s1
InChI Key	IKVZCNHNKCXZHZ-VIRBKFQOSA-N
MDL Number	MFCD13194965
Molecular Formula	C23H36O7S
Molecular Weight	456.5927
SMILES	O=S(OCC(O[C@@H]1[C@]2(C)[C@@]3([C@@]([C@H](C)[C@@H](O)[C@](C1)(C=C)C)(CCC3=O)CC[C@H]2C)[H])=O)(C)=O
Synonyms	60924-38-1, Pleuromutilin-22-mesylate, Retapamulin ITS-2, (3AS,4S,5S,7R,8R,9S,9aR,12R)-8-hydroxy-4,7,9,12-tetramethyl-3-oxo-7-vinyldecahydro-4,9a-propanocyclopenta[8]annulen-5-yl 2-((methylsulfonyl)oxy)acetate, C23H36O7S, IKVZCNHNKCXZHZ-VIRBKFQOSA-N, MFCD13194965, ZINC87493248, AKOS027337695, AC-29248, DS-12628, X3193, 924P381, 2-[(Methylsulfonyl)oxy]acetic acid (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, EC 700-396-1, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-Ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta(8)annulen-8-yl((methylsulfonyl)oxy)acetate, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl[(methylsulfonyl)oxy]acetate, 2-[ oxy]aceticacid -6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-ylester,

Complexity	862
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Exact Mass	456.218g/mol
Formal Charge	0
Heavy Atom Count	31
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	456.594g/mol
Monoisotopic Mass	456.218g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	115A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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