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Details

Stereochemistry ABSOLUTE
Molecular Formula C72H112O49S8
Molecular Weight 2018.15
Optical Activity UNSPECIFIED
Defined Stereocenters 41 / 41
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Sugammadex diastereomer 2 sulfoxide

SMILES

O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3O[C@H](CSCCC(O)=O)[C@@H](O[C@H]4O[C@H](CSCCC(O)=O)[C@@H](O[C@H]5O[C@H](CSCCC(O)=O)[C@@H](O[C@H]6O[C@H](C[S@@+]([O-])CCC(O)=O)[C@@H](O[C@H]7O[C@H](CSCCC(O)=O)[C@@H](O[C@H]8O[C@H](CSCCC(O)=O)[C@@H](O[C@H]9O[C@H](CSCCC(O)=O)[C@@H](O[C@H]1O[C@@H]2CSCCC(O)=O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O

InChI

InChIKey=UDOKSJKXWJNGPK-DUYMBUTISA-N
InChI=1S/C72H112O49S8/c73-33(74)1-9-122-17-25-57-41(89)49(97)65(106-25)115-58-26(18-123-10-2-34(75)76)108-67(51(99)43(58)91)117-60-28(20-125-12-4-36(79)80)110-69(53(101)45(60)93)119-62-30(22-127-14-6-38(83)84)112-71(55(103)47(62)95)121-64-32(24-129(105)16-8-40(87)88)113-72(56(104)48(64)96)120-63-31(23-128-15-7-39(85)86)111-70(54(102)46(63)94)118-61-29(21-126-13-5-37(81)82)109-68(52(100)44(61)92)116-59-27(19-124-11-3-35(77)78)107-66(114-57)50(98)42(59)90/h25-32,41-72,89-104H,1-24H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t25-,26-,27-,28-,29-,30-,31-,32-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,129+/m1/s1

HIDE SMILES / InChI

Molecular Formula C72H112O49S8
Molecular Weight 2018.15
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 41 / 41
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
L5A7U7KT6R
Record Status Validated (UNII)
Record Version