BioLiP

PDB

BioLiP

PDB CCD ID:

C6N

Number of entries in BioLiP:

Chemical formula:

C47 H84 O22

InChI:

InChI=1S/C47H84O22/c48-19-27-31(52)33(54)37(58)45(64-27)68-41-29(21-50)66-43(39(60)35(41)56)62-23-47(17-9-7-15-25-11-3-1-4-12-25,18-10-8-16-26-13-5-2-6-14-26)24-63-44-40(61)36(57)42(30(22-51)67-44)69-46-38(59)34(55)32(53)28(20-49)65-46/h25-46,48-61H,1-24H2/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m1/s1

InChIKey:

IBVSQWFQEONEKZ-VWHTXWAPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCC(CCCCC3CCCCC3)(CCCCC4CCCCC4)CO[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)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
	C1CCC(CC1)CCCCC(CCCCC2CCCCC2)(CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)CO[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
CACTVS 3.385	OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCC(CCCCC3CCCCC3)(CCCCC4CCCCC4)CO[CH]5O[CH](CO)[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH](O)[CH]5O)O[CH]2CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6	C1CCC(CC1)CCCCC(CCCCC2CCCCC2)(COC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)COC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O
ACDLabs 12.01	O(CC(CCCCC1CCCCC1)(CCCCC2CCCCC2)COC4OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O)C6OC(C(OC5OC(CO)C(O)C(O)C5O)C(O)C6O)CO

Name:

6-cyclohexyl-2-(4-cyclohexylbutyl)-2-({[4-O-(alpha-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}methyl)hexyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside