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Details

Stereochemistry ABSOLUTE
Molecular Formula C43H51N3O12
Molecular Weight 801.8779
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 16-Desmethyl-16-(hydroxymethyl)Rifaximin

SMILES

CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C4=C5N=C6C=C(C)C=CN6C5=C(NC(=O)C(CO)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C4C(O)=C3C

InChI

InChIKey=QCTUFZPLJLQLQM-SRVBJRABSA-N
InChI=1S/C43H51N3O12/c1-19-13-15-46-28(17-19)44-32-29-30-37(51)24(6)40-31(29)41(53)43(8,58-40)56-16-14-27(55-9)21(3)39(57-25(7)48)23(5)36(50)22(4)35(49)20(2)11-10-12-26(18-47)42(54)45-33(34(32)46)38(30)52/h10-17,20-23,27,35-36,39,47,49-52H,18H2,1-9H3,(H,45,54)/b11-10+,16-14+,26-12-/t20-,21+,22+,23+,27-,35-,36+,39+,43-/m0/s1

HIDE SMILES / InChI

Molecular Formula C43H51N3O12
Molecular Weight 801.8779
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 9 / 9
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
X5ZC3G20EC
Record Status Validated (UNII)
Record Version