calcium 7-[(2S,3R,4S,5R)-4-aminocarbonyloxy-5-methoxy-6,6-dimethyl-3-oxidanidyl-oxan-2-yl]oxy-8-methyl-3-[[3-(3-methylbutyl)-4-oxidanyl-phenyl]carbonylamino]-4-oxidanylidene-chromen-2-olate

Systemtic Name: calcium 7-[(2S,3R,4S,5R)-4-aminocarbonyloxy-5-methoxy-6,6-dimethyl-3-oxidanidyl-oxan-2-yl]oxy-8-methyl-3-[[3-(3-methylbutyl)-4-oxidanyl-phenyl]carbonylamino]-4-oxidanylidene-chromen-2-olate Openeye Name: calcium 7-[(2S,3R,4S,5R)-4-carbamoyloxy-5-methoxy-6,6-dimethyl-3-oxido-tetrahydropyran-2-yl]oxy-3-[(4-hydroxy-3-isopentyl-benzoyl)amino]-8-methyl-4-oxo-chromen-2-olate CAS Name: calcium 7-[[(2S,3R,4S,5R)-4-carbamoyloxy-5-methoxy-6,6-dimethyl-3-oxido-2-oxanyl]oxy]-3-[[[4-hydroxy-3-(3-methylbutyl)phenyl]-oxomethyl]amino]-8-methyl-4-oxo-1-benzopyran-2-olate IUPAC Name: calcium 7-[(2S,3R,4S,5R)-4-carbamoyloxy-5-methoxy-6,6-dimethyl-3-oxidooxan-2-yl]oxy-3-[[4-hydroxy-3-(3-methylbutyl)benzoyl]amino]-8-methyl-4-oxochromen-2-olate Traditional Name: calcium 7-[(2S,3R,4S,5R)-4-carbamoyloxy-5-methoxy-6,6-dimethyl-3-oxido-tetrahydropyran-2-yl]oxy-3-[(4-hydroxy-3-isoamyl-benzoyl)amino]-4-keto-8-methyl-chromen-2-olate Formula: C62H72CaN4O22-2 MolecularWeight: 1265.32668

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC2=C1OC(=C(C2=O)NC(=O)C3=CC(=C(C=C3)O)CCC(C)C)[O-])OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)[O-].CC1=C(C=CC2=C1OC(=C(C2=O)NC(=O)C3=CC(=C(C=C3)O)CCC(C)C)[O-])OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)[O-].[Ca+2]

Isomeric SMILES

CC1=C(C=CC2=C1OC(=C(C2=O)NC(=O)C3=CC(=C(C=C3)O)CCC(C)C)[O-])O[C@@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)[O-].CC1=C(C=CC2=C1OC(=C(C2=O)NC(=O)C3=CC(=C(C=C3)O)CCC(C)C)[O-])O[C@@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)[O-].[Ca+2]

InChI

InChI=1S/2C31H37N2O11.Ca/c2*1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29;/h2*9-14,23,25-26,29,34,38H,7-8H2,1-6H3,(H2,32,39)(H,33,37);/q2*-1;+2/p-2/t2*23-,25+,26-,29+;/m11./s1