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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

CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O

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

Molecular Formula C48H78O18
Molecular Weight 943.1221
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 23 / 23
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
K5B114517J
Record Status Validated (UNII)
Record Version