U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C44H60N4O11
Molecular Weight 820.9674
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 32-HYDROXY-25-O-DEACETYLRIFABUTIN

SMILES

CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C4=C(C(=O)C(NC(=O)C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](CO)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)=C5NC6(CCN(CC(C)C)CC6)N=C45)C(O)=C3C

InChI

InChIKey=QVRKKRDXWRRYEJ-RIUHITKLSA-N
InChI=1S/C44H60N4O11/c1-21(2)19-48-16-14-44(15-17-48)46-32-29-30-38(53)26(7)40-31(29)41(55)43(8,59-40)58-18-13-28(57-9)24(5)36(51)25(6)37(52)27(20-49)35(50)22(3)11-10-12-23(4)42(56)45-34(39(30)54)33(32)47-44/h10-13,18,21-22,24-25,27-28,35-37,47,49-53H,14-17,19-20H2,1-9H3,(H,45,56)/b11-10+,18-13+,23-12-/t22-,24+,25-,27+,28-,35-,36+,37-,43-/m0/s1

HIDE SMILES / InChI

Molecular Formula C44H60N4O11
Molecular Weight 820.9674
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 09:04:54 UTC 2023
Edited
by admin
on Sat Dec 16 09:04:54 UTC 2023
Record UNII
XJF8YMC8PW
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
32-HYDROXY-25-O-DEACETYLRIFABUTIN
Common Name English
RIFAMYCIN XIV, 25-O-DEACETYL-1',4-DIDEHYDRO-1-DEOXY-1,4-DIHYDRO-32-HYDROXY-5'-(2-METHYLPROPYL)-1-OXO-
Common Name English
Code System Code Type Description
CAS
122168-54-1
Created by admin on Sat Dec 16 09:04:54 UTC 2023 , Edited by admin on Sat Dec 16 09:04:54 UTC 2023
PRIMARY
FDA UNII
XJF8YMC8PW
Created by admin on Sat Dec 16 09:04:54 UTC 2023 , Edited by admin on Sat Dec 16 09:04:54 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE