Product Name

O-(2-Acetamido-2-deoxy-3,4,6-tri-o-acetyl-D-glucopyranosylidene)amino N-(4-nitrophenyl)carbamate Specification

The CAS registry number of D-Gluconimidic acid,2-(acetylamino)-2-deoxy-N-[[[(4-nitrophenyl)amino]carbonyl]oxy]-, d-lactone, 3,4,6-triacetate (9CI) is 351421-19-7. The systematic name is [(3S,4R,5S,6Z)-5-acetamido-3,4-diacetoxy-6-[(4-nitrophenyl)carbamoyloxyimino]tetrahydropyran-2-yl]methyl acetate. In addition, the molecular formula is C21H24N4O12. It is a kind of light yellow foam.

Physical properties about D-Gluconimidic acid,2-(acetylamino)-2-deoxy-N-[[[(4-nitrophenyl)amino]carbonyl]oxy]-, d-lactone, 3,4,6-triacetate (9CI) are: (1)ACD/LogP: 0.68; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.684; (4)ACD/LogD (pH 7.4): 0.684; (5)ACD/BCF (pH 5.5): 1.95; (6)ACD/BCF (pH 7.4): 1.95; (7)ACD/KOC (pH 5.5): 56.139; (8)ACD/KOC (pH 7.4): 56.125; (9)#H bond acceptors: 16; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 213.74 Å2; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 119.519 cm3; (15)Molar Volume: 347.966 cm3; (16)Polarizability: 47.381 ×10-24cm3; (17)Surface Tension: 56.603 dyne/cm; (18)Density: 1.507 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)N[C@H]\1[C@H]([C@@H](C(O/C1=N\OC(=O)Nc2ccc(cc2)[N+](=O)[O-])COC(=O)C)OC(=O)C)OC(=O)C
(2)Std. InChI: InChI=1S/C21H24N4O12/c1-10(26)22-17-19(35-13(4)29)18(34-12(3)28)16(9-33-11(2)27)36-20(17)24-37-21(30)23-14-5-7-15(8-6-14)25(31)32/h5-8,16-19H,9H2,1-4H3,(H,22,26)(H,23,30)/t16?,17-,18+,19+/m0/s1
(3)Std. InChIKey: VPLIDGXKILYSJS-NRHWTYQISA-N

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