PRD_900007

Summary

Program	Version	Name
ACDLabs	12.01	4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4) -alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose
OpenEye OEToolkits	2.0.7	(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{R},3~{R}, 4~{S},5~{S},6~{R})-5-[[(1~{S},4~{R},5~{S},6~{S})-3-(hydroxymethyl)-4,5,6-tris(oxidanyl)cyclohex-2-en-1-yl]amino]-6-methy l-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-oxane-2,3,4-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(C=C(C(C(C1O)O)O)CO)NC2C(C(C(OC2C)OC4C(C(C(OC3C(C(C(OC3CO)O)O)O)OC4CO)O)O)O)O
InChI	InChI	1.03	InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44 -21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23 +,24-,25-/m1/s1
InChIKey	InChI	1.03	XUFXOAAUWZOOIT-WVJZLWNXSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@ @H]1N[C@H]4C=C(CO)[C@@H](O)[C@H](O)[C@H]4O
SMILES	CACTVS	3.385	C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3CO)[CH](O)[CH](O)[CH]1N[CH]4C=C(CO)[CH]( O)[CH](O)[CH]4O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO) CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO
SMILES	OpenEye OEToolkits	2.0.7	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO