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Details

Stereochemistry ABSOLUTE
Molecular Formula C47H76O18
Molecular Weight 929.0955
Optical Activity UNSPECIFIED
Defined Stereocenters 25 / 25
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BACOSIDE A3

SMILES

CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[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]8O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]39CO[C@@]2(C9)O1

InChI

InChIKey=CDEVGTJBRPBOPH-INTDMYAHSA-N
InChI=1S/C47H76O18/c1-21(2)14-22-15-45(7,57)38-23-8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-44(28,6)46(23)19-47(38,65-22)58-20-46)62-41-37(64-39-34(55)31(52)25(17-49)60-39)36(32(53)26(18-50)61-41)63-40-35(56)33(54)30(51)24(16-48)59-40/h14,22-41,48-57H,8-13,15-20H2,1-7H3/t22-,23+,24+,25-,26+,27-,28+,29-,30+,31-,32+,33-,34+,35+,36-,37+,38-,39-,40-,41-,43-,44+,45-,46-,47-/m0/s1

HIDE SMILES / InChI

Molecular Formula C47H76O18
Molecular Weight 929.0955
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 25 / 25
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
1S862DJ73F
Record Status Validated (UNII)
Record Version