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CA7

Summary
Name:7-cyclohexylheptyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
Formula:C25 H46 O11
Formal charge:0
Formula weight:522.626 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.017-cyclohexylheptyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
OpenEye OEToolkits1.7.2(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(7-cyclohexylheptoxy)-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O(CCCCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO
SMILES_CANONICALCACTVS3.370OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
SMILESCACTVS3.370OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCCCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits1.7.2C1CCC(CC1)CCCCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
SMILESOpenEye OEToolkits1.7.2C1CCC(CC1)CCCCCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O
InChIInChI1.03InChI=1S/C25H46O11/c26-13-16-18(28)19(29)21(31)25(34-16)36-23-17(14-27)35-24(22(32)20(23)30)33-12-8-3-1-2-5-9-15-10-6-4-7-11-15/h15-32H,1-14H2/t16-,17-,18-,19+,20-,21-,22-,23-,24-,25-/m1/s1
InChIKeyInChI1.03BEKAVONQUWHNMM-IYBATYGCSA-N

218853

PDB entries from 2024-04-24

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