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Details

Stereochemistry ABSOLUTE
Molecular Formula C45H63N3O12
Molecular Weight 837.9946
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Rifandin

SMILES

CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C4=C(O)C(N5CCN(CC(C)C)CC5)=C(NC(=O)C(C)=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=XUBKCCSAVNRWOX-BVHPQESASA-N
InChI=1S/C45H63N3O12/c1-22(2)21-47-16-18-48(19-17-47)35-34-39(53)32-31(40(35)54)33-42(28(8)38(32)52)60-45(10,43(33)55)58-20-15-30(57-11)25(5)41(59-29(9)49)27(7)37(51)26(6)36(50)23(3)13-12-14-24(4)44(56)46-34/h12-15,20,22-23,25-27,30,36-37,41,50-54H,16-19,21H2,1-11H3,(H,46,56)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,36-,37+,41+,45-/m0/s1

HIDE SMILES / InChI

Molecular Formula C45H63N3O12
Molecular Weight 837.9946
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 9 / 9
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 19:29:42 GMT 2023
Edited
by admin
on Sat Dec 16 19:29:42 GMT 2023
Record UNII
5ARN4FK9X2
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Rifandin
Common Name English
3-(4-Isobutyl-1-piperazinyl)rifamycin
Systematic Name English
R-761
Code English
R 76-1
Code English
Rifamycin, 3-[4-(2-methylpropyl)-1-piperazinyl]-
Systematic Name English
3-[4-(2-Methylpropyl)-1-piperazinyl]rifamycin
Systematic Name English
3-(4-Isobutyl-1-piperazinyl)rifamycin [WHO-DD]
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID501319164
Created by admin on Sat Dec 16 19:29:43 GMT 2023 , Edited by admin on Sat Dec 16 19:29:43 GMT 2023
PRIMARY
FDA UNII
5ARN4FK9X2
Created by admin on Sat Dec 16 19:29:43 GMT 2023 , Edited by admin on Sat Dec 16 19:29:43 GMT 2023
PRIMARY
CAS
57184-22-2
Created by admin on Sat Dec 16 19:29:43 GMT 2023 , Edited by admin on Sat Dec 16 19:29:43 GMT 2023
PRIMARY
PUBCHEM
6438469
Created by admin on Sat Dec 16 19:29:43 GMT 2023 , Edited by admin on Sat Dec 16 19:29:43 GMT 2023
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
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ACTIVE MOIETY