[(3S,6S,7R,8R)-3-[(4-methoxy-1-oxidanyl-3-phenylmethoxy-pyridin-1-ium-2-yl)carbonylamino]-6-methyl-4,9-bis(oxidanylidene)-8-(phenylmethyl)-1,5-dioxonan-7-yl] 2-methylpropanoate

Systemtic Name: [(3S,6S,7R,8R)-3-[(4-methoxy-1-oxidanyl-3-phenylmethoxy-pyridin-1-ium-2-yl)carbonylamino]-6-methyl-4,9-bis(oxidanylidene)-8-(phenylmethyl)-1,5-dioxonan-7-yl] 2-methylpropanoate Openeye Name: [(3S,6S,7R,8R)-8-benzyl-3-[(3-benzyloxy-1-hydroxy-4-methoxy-pyridin-1-ium-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate CAS Name: 2-methylpropanoic acid [(3S,6S,7R,8R)-3-[[(1-hydroxy-4-methoxy-3-phenylmethoxy-2-pyridin-1-iumyl)-oxomethyl]amino]-6-methyl-4,9-dioxo-8-(phenylmethyl)-1,5-dioxonan-7-yl] ester IUPAC Name: [(3S,6S,7R,8R)-8-benzyl-3-[(1-hydroxy-4-methoxy-3-phenylmethoxypyridin-1-ium-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate Traditional Name: 2-methylpropionic acid [(3S,6S,7R,8R)-3-[(3-benzoxy-1-hydroxy-4-methoxy-pyridin-1-ium-2-carbonyl)amino]-8-benzyl-4,9-diketo-6-methyl-1,5-dioxonan-7-yl] ester Formula: C33H37N2O10+ MolecularWeight: 621.65428

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(=O)OCC(C(=O)O1)NC(=O)C2=[N+](C=CC(=C2OCC3=CC=CC=C3)OC)O)CC4=CC=CC=C4)OC(=O)C(C)C

Isomeric SMILES

C[C@H]1[C@@H]([C@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=[N+](C=CC(=C2OCC3=CC=CC=C3)OC)O)CC4=CC=CC=C4)OC(=O)C(C)C

InChI

InChI=1S/C33H36N2O10/c1-20(2)31(37)45-28-21(3)44-33(39)25(19-43-32(38)24(28)17-22-11-7-5-8-12-22)34-30(36)27-29(26(41-4)15-16-35(27)40)42-18-23-13-9-6-10-14-23/h5-16,20-21,24-25,28H,17-19H2,1-4H3,(H-,34,36,40)/p+1/t21-,24+,25-,28-/m0/s1