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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=C(C(O)=C3C)C(O)=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)C5=C4N=C6C=C(C)C=CN56

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

Approval Year

Name Type Language
16-DESMETHYL-16-(HYDROXYMETHYL)RIFAXIMIN
Common Name English
2,7-(EPOXYPENTADECA(1,11,13)TRIENIMINO)BENZOFURO(4,5-E)PYRIDO(1,2-A)BENZIMIDAZOLE-1,15(2H)-DIONE, 25-(ACETYLOXY)-5,6,21,23-TETRAHYDROXY-16-(HYDROXYMETHYL)-27-METHOXY-2,4,11,20,22,24,26-HEPTAMETHYL-, (2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-
Systematic Name English
(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,6,21,23-TETRAHYDROXY-16-(HYDROXYMETHYL)-27-METHOXY-2,4,11,20,22,24,26-HEPTAMETHYL-1,15-DIOXO-1,2-DIHYDRO2,7-(EPOXYPENTADECA(1,11,13)TRIENOIMINO)(1)BENZOFURO(4,5-E)PYRIDO(1,2-A)BENZIMIDAZOL-25-YL ACETATE
Systematic Name English
(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-25-(ACETYLOXY)-5,6,21,23-TETRAHYDROXY-16-(HYDROXYMETHYL)-27-METHOXY-2,4,11,20,22,24,26-HEPTAMETHYL-2,7-(EPOXYPENTADECA(1,11,13)TRIENIMINO)BENZOFURO(4,5-E)PYRIDO(1,2-A)BENZIMIDAZOLE-1,15(2H)-DIONE
Systematic Name English
RIFAXIMIN IMPURITY H [EP IMPURITY]
Common Name English
Code System Code Type Description
PUBCHEM
46927912
Created by admin on Sat Dec 16 14:36:38 GMT 2023 , Edited by admin on Sat Dec 16 14:36:38 GMT 2023
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CAS
1210022-90-4
Created by admin on Sat Dec 16 14:36:38 GMT 2023 , Edited by admin on Sat Dec 16 14:36:38 GMT 2023
PRIMARY
FDA UNII
X5ZC3G20EC
Created by admin on Sat Dec 16 14:36:38 GMT 2023 , Edited by admin on Sat Dec 16 14:36:38 GMT 2023
PRIMARY
EPA CompTox
DTXSID10861028
Created by admin on Sat Dec 16 14:36:38 GMT 2023 , Edited by admin on Sat Dec 16 14:36:38 GMT 2023
PRIMARY