Structural Complex
Chemical ID: PRD_900060
IUPAC Name: ACARBOSE DERIVED HEXASACCHARIDE
Formal Charge: ?
Type: saccharide
Substructure
Substruture Type: MurckoScaffold
SMILES: C1CC[C@@H](O[C@H]2CC[C@@H](O[C@H]3CC[C@@H](N[C@H]4CC[C@@H](O[C@H]5CC[C@@H](O[C@H]6CCCOC6)OC5)OC4)OC3)OC2)OC1
InChI: InChI=1S/C30H51NO10/c1-2-15-33-27(5-1)39-24-8-13-30(37-19-24)40-23-7-10-26(34-18-23)31-21-6-11-28(35-16-21)41-25-9-12-29(36-20-25)38-22-4-3-14-32-17-22/h21-31H,1-20H2/t21-,22-,23-,24-,25-,26-,27+,28+,29+,30+/m0/s1
InChI Key: BPKHNZXAOXOFAD-BRNBTLORSA-N
Physiochemical Descriptor:
Formula: C36 H63 N O29
Molecular weight: 973.875
Hydrogen Bond Acceptor: 30
Hydrogen Bond Donor: 20
Rotatable Bonds: 35
Heavy Atoms: 66
Systematic name
Program Version Descriptor
ACDLabs 10.04 (2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(h ydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2- yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]amino}-3,4-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]ox y}-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4-triol (non-preferred name)
OpenEye OEToolkits 1.5.0 (2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydr oxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymet hyl)oxan-2-yl]amino]-3,4-dihydroxy-6-methyl-oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl) oxane-2,3,4-triol
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 10.04 O(C1C(OC(O)C(O)C1O)CO)C6OC(C(OC5OC(C)C(NC4OC(CO)C(OC3OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)C(O)C4O)C(O)C5O)C(O)C6O)CO
SMILES_CANONICAL CACTVS 3.341 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]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@ H]4O
SMILES CACTVS 3.341 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]4O[CH](CO)[CH ](O[CH]5O[CH](CO)[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH](O)[CH]5O)[CH](O)[CH]4O
SMILES_CANONICAL OpenEye OEToolkits 1.5.0 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)C O)O)O)N[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H]( O6)CO)O)O)O)O)O)O)O
SMILES OpenEye OEToolkits 1.5.0 CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O) O)O
InChI InChI 1.03 InChI=1S/C36H63NO29/c1-7-13(15(44)23(52)33(57-7)63-29-11(5-41)61-36(25(54)19(29)48)65-28-10(4-40)59-32(56)22(51)18(28)4 7)37-31-21(50)17(46)27(9(3-39)58-31)64-35-26(55)20(49)30(12(6-42)62-35)66-34-24(53)16(45)14(43)8(2-38)60-34/h7-56H,2-6H2 ,1H3/t7-,8-,9-,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,3 6-/m1/s1
InChIKey InChI 1.03 XYLYUKMDEOTGPI-LNGBAUQKSA-N
Chemical Database Mapping
Database Reference ID
PubChem 448113
ZINC ZINC000263621248
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