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disodium; 2-[(1R,2R,3S,4R,5R,6S)-3-[bis(azanyl)methylideneamino]-4-[(2R,3R,4R,5S)-4-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-(methylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-methyl-4-oxidanyl-oxolan-2-yl]oxy-2,5,6-tris(oxidanyl)cyclohexyl]guanidine; (2S,5R,6R)-3,3-dimethyl-7-oxidanylidene-6-(2-phenylethanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate; (2S,5R,6R)-6-[(2-ethoxynaphthalen-1-yl)carbonylamino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate; su

Systemtic Name:	disodium; 2-[(1R,2R,3S,4R,5R,6S)-3-[bis(azanyl)methylideneamino]-4-[(2R,3R,4R,5S)-4-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-(methylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-methyl-4-oxidanyl-oxolan-2-yl]oxy-2,5,6-tris(oxidanyl)cyclohexyl]guanidine; (2S,5R,6R)-3,3-dimethyl-7-oxidanylidene-6-(2-phenylethanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate; (2S,5R,6R)-6-[(2-ethoxynaphthalen-1-yl)carbonylamino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate; su
Openeye Name:	disodium; 2-[(1S,2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydropyran-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyl-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-trihydroxy-cyclohexyl]guanidine; (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate; (2S,5R,6R)-6-[(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate; sulfuric acid
CAS Name:	disodium; 2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[[(2R,3R,4R,5S)-3-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)-2-oxanyl]oxy]-4-hydroxy-4-(hydroxymethyl)-5-methyl-2-oxolanyl]oxy]-2,5,6-trihydroxycyclohexyl]guanidine; (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenylethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate; (2S,5R,6R)-6-[[(2-ethoxy-1-naphthalenyl)-oxomethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate; sulfuric acid
IUPAC Name:	disodium; 2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine; (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate; (2S,5R,6R)-6-[(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate; sulfuric acid
Traditional Name:	disodium; 2-[(1S,2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-3-(methylamino)-6-methylol-tetrahydropyran-2-yl]oxy-4-hydroxy-5-methyl-4-methylol-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-trihydroxy-cyclohexyl]guanidine; (2S,5R,6R)-6-[(2-ethoxy-1-naphthoyl)amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate; (2S,5R,6R)-7-keto-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate; sulfuric acid
Formula:	C₇₉H₁₂₆N₁₈Na₂O₄₅S₅
MolecularWeight:	2254.24388

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(CO)O.CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(CO)O.CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)[O-])C.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.[Na+].[Na+]

Isomeric SMILES

CCOC1=C(C2=CC=CC=C2C=C1)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O.C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)[O-])C.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.[Na+].[Na+]

InChI

InChI=1S/2C21H41N7O12.C21H22N2O5S.C16H18N2O4S.2Na.3H2O4S/c2*1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;;;3*1-5(2,3)4/h2*5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28);5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);;;3*(H2,1,2,3,4)/

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