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Details

Stereochemistry ABSOLUTE
Molecular Formula C52H82O24
Molecular Weight 1091.1931
Optical Activity UNSPECIFIED
Defined Stereocenters 27 / 27
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ESCIN IV

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(C)=O)[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=DZYIELHHBYOOQY-HENVUBSDSA-N
InChI=1S/C52H82O24/c1-21(57)69-41-42(70-22(2)58)52(20-56)24(15-47(41,3)4)23-9-10-28-48(5)13-12-30(49(6,19-55)27(48)11-14-50(28,7)51(23,8)16-29(52)59)73-46-39(75-45-36(65)34(63)32(61)26(18-54)72-45)37(66)38(40(76-46)43(67)68)74-44-35(64)33(62)31(60)25(17-53)71-44/h9,24-42,44-46,53-56,59-66H,10-20H2,1-8H3,(H,67,68)/t24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,44-,45-,46+,48-,49+,50+,51+,52-/m0/s1

HIDE SMILES / InChI

Molecular Formula C52H82O24
Molecular Weight 1091.1931
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 27 / 27
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
PA6JDT4536
Record Status Validated (UNII)
Record Version