Aprosulate

Structural Information

Molecular Formula

C₂₇H₅₀N₂O₇₀S₁₆

SMILES

C(CNC(=O)[C@@H]([C@H]([C@@H]([C@@H](COS(=O)(=O)O)OS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)CNC(=O)[C@@H]([C@H]([C@@H]([C@@H](COS(=O)(=O)O)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C27H50N2O70S16/c30-24(20(96-112(68,69)70)16(92-108(56,57)58)12(10(88-104(44,45)46)6-82-102(38,39)40)86-26-22(98-114(74,75)76)18(94-110(62,63)64)14(90-106(50,51)52)8(84-26)4-80-100(32,33)34)28-2-1-3-29-25(31)21(97-113(71,72)73)17(93-109(59,60)61)13(11(89-105(47,48)49)7-83-103(41,42)43)87-27-23(99-115(77,78)79)19(95-111(65,66)67)15(91-107(53,54)55)9(85-27)5-81-101(35,36)37/h8-23,26-27H,1-7H2,(H,28,30)(H,29,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21-,22-,23-,26+,27+/m1/s1

InChIKey

KSXQTGMWWMBCIP-VXMGFIRPSA-N

Compound name

[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R)-6-oxo-1,2,4,5-tetrasulfooxy-6-[3-[[(2R,3S,4R,5R)-2,3,5,6-tetrasulfooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]hexan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

Related CIDs

• CID 72125
• CID 72126