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124961-61-1

Name Raddeanoside R8
CAS 124961-61-1
Molecular Formula C65H106O30
MDL Number MFCD32004626
Molecular Weight 1367.52
MOL File 124961-61-1.mol
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Chemical Properties

density  1.51±0.1 g/cm3 (20 ºC 760 Torr)
form  Solid
pka 12.50±0.70(Predicted)
color  White to off-white
InChI InChI=1/C65H106O30/c1-25-36(69)41(74)46(79)54(86-25)92-50-31(22-67)89-53(49(82)45(50)78)85-24-32-40(73)43(76)48(81)56(90-32)95-59(83)65-18-16-60(3,4)20-28(65)27-10-11-34-62(7)14-13-35(61(5,6)33(62)12-15-64(34,9)63(27,8)17-19-65)91-57-51(38(71)29(68)23-84-57)94-58-52(44(77)39(72)30(21-66)88-58)93-55-47(80)42(75)37(70)26(2)87-55/h10,25-26,28-58,66-82H,11-24H2,1-9H3/t25-,26-,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45+,46+,47+,48+,49+,50+,51+,52+,53+,54-,55-,56-,57-,58-,62-,63+,64+,65-/s3
InChIKey WZEVPZVUDJNKHG-KSPXTICFNA-N
SMILES C([C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@]4(CC[C@H](O[C@]5([H])OC[C@H](O)[C@H](O)[C@H]5O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@]5([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC2)C)(=O)O[C@H]1[C@@H]([C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@@H]([C@@H](O)[C@H](O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](CO)O2)O)O1)O |&1:1,8,13,15,18,20,24,26,28,30,33,36,38,40,42,45,47,49,51,56,60,62,69,70,71,73,75,78,79,80,82,84,87,89,91,93,95,r|

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