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Details

Stereochemistry ABSOLUTE
Molecular Formula C41H66O12
Molecular Weight 750.9555
Optical Activity UNSPECIFIED
Defined Stereocenters 18 / 18
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of .ALPHA.-HEDERIN

SMILES

[H][C@@]7(O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([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)[C@]2(C)CO)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O

InChI

InChIKey=KEOITPILCOILGM-LLJOFIFVSA-N
InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1

HIDE SMILES / InChI

Molecular Formula C41H66O12
Molecular Weight 750.9555
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 18 / 18
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
4H15F0GLV2
Record Status Validated (UNII)
Record Version