U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C48H78O18
Molecular Weight 943.1221
Optical Activity UNSPECIFIED
Defined Stereocenters 23 / 23
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CALENDULOSIDE C

SMILES

[H][C@@]8(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C5[C@]6([H])CC(C)(C)CC[C@@]6(CC[C@@]45C)C(O)=O)C2(C)C)[C@@H]1O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O

InChI

InChIKey=OGKRHYLZKFTGGO-RHFDSUMBSA-N
InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-38(66-40-36(58)34(56)31(53)25(20-50)62-40)37(32(54)26(21-51)63-41)65-39-35(57)33(55)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/t23-,24+,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37-,38+,39-,40-,41-,45-,46+,47+,48-/m0/s1

HIDE SMILES / InChI

Approval Year