[(3S,4R,4aR,5R,6R)-4-(2-azanylpropanoylamino)-3-methyl-1,5,6-tris(oxidanyl)-8-oxidanylidene-4a,5,6,7-tetrahydro-4H-isochromen-3-yl]methyl methanesulfonate

Systemtic Name: [(3S,4R,4aR,5R,6R)-4-(2-azanylpropanoylamino)-3-methyl-1,5,6-tris(oxidanyl)-8-oxidanylidene-4a,5,6,7-tetrahydro-4H-isochromen-3-yl]methyl methanesulfonate Openeye Name: [(3S,4R,4aR,5R,6R)-4-(2-aminopropanoylamino)-1,5,6-trihydroxy-3-methyl-8-oxo-4a,5,6,7-tetrahydro-4H-isochromen-3-yl]methyl methanesulfonate CAS Name: methanesulfonic acid [(3S,4R,4aR,5R,6R)-4-[(2-amino-1-oxopropyl)amino]-1,5,6-trihydroxy-3-methyl-8-oxo-4a,5,6,7-tetrahydro-4H-2-benzopyran-3-yl]methyl ester IUPAC Name: [(3S,4R,4aR,5R,6R)-4-(2-aminopropanoylamino)-1,5,6-trihydroxy-3-methyl-8-oxo-4a,5,6,7-tetrahydro-4H-isochromen-3-yl]methyl methanesulfonate Traditional Name: methanesulfonic acid [(3S,4R,4aR,5R,6R)-4-(alanylamino)-1,5,6-trihydroxy-8-keto-3-methyl-4a,5,6,7-tetrahydro-4H-isochromen-3-yl]methyl ester Formula: C15H24N2O9S MolecularWeight: 408.42406

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1C2C(C(CC(=O)C2=C(OC1(C)COS(=O)(=O)C)O)O)O)N

Isomeric SMILES

CC(C(=O)N[C@@H]1[C@@H]2[C@H]([C@@H](CC(=O)C2=C(O[C@]1(C)COS(=O)(=O)C)O)O)O)N

InChI

InChI=1S/C15H24N2O9S/c1-6(16)13(21)17-12-10-9(7(18)4-8(19)11(10)20)14(22)26-15(12,2)5-25-27(3,23)24/h6,8,10-12,19-20,22H,4-5,16H2,1-3H3,(H,17,21)/t6?,8-,10+,11+,12-,15-/m1/s1