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Details

Stereochemistry UNKNOWN
Molecular Formula C55H88O24
Molecular Weight 1133.2728
Optical Activity UNSPECIFIED
Defined Stereocenters 27 / 28
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ESCIN VI

SMILES

[H][C@@]8(O[C@@]1([H])[C@H](O)[C@@]([H])(O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]([H])(O[C@@]3([H])CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C6[C@]7([H])CC(C)(C)[C@@H](OC(=O)C(C)CC)[C@H](OC(C)=O)[C@]7(CO)[C@H](O)C[C@@]56C)[C@@]3(C)CO)O[C@@H]1C(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O

InChI

InChIKey=YXYWCXXVPAPQIZ-CTHLTYCASA-N
InChI=1S/C55H88O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h11,23,26-44,47-49,56-59,61-68H,10,12-22H2,1-9H3,(H,69,70)/t23?,26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1

HIDE SMILES / InChI

Molecular Formula C55H88O24
Molecular Weight 1133.2728
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 27 / 28
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
19JNG1YDHP
Record Status Validated (UNII)
Record Version