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2D Structure
Also known as: Tnp-2198, Rifasutenizol, 1001314-13-1, Rifasutenizol [inn], Unii-2g83rzk9u6, Chembl5172403
Molecular Formula
C48H61N7O13
Molecular Weight
944.0  g/mol
InChI Key
OZUTUJQHZGJOKZ-AIGATTFSSA-N
FDA UNII
2G83RZK9U6

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate
2.1.2 InChI
InChI=1S/C48H61N7O13/c1-23-12-11-13-24(2)46(62)50-38-37-36(51-48(52-37)15-17-53(18-16-48)19-20-54-29(7)49-22-32(54)55(63)64)33-34(42(38)60)41(59)28(6)44-35(33)45(61)47(9,68-44)66-21-14-31(65-10)25(3)43(67-30(8)56)27(5)40(58)26(4)39(23)57/h11-14,21-23,25-27,31,39-40,43,57-60H,15-20H2,1-10H3,(H,50,62)/b12-11+,21-14+,24-13-/t23-,25+,26+,27+,31-,39-,40+,43+,47-/m0/s1
2.1.3 InChI Key
OZUTUJQHZGJOKZ-AIGATTFSSA-N
2.2 Other Identifiers
2.2.1 UNII
2G83RZK9U6
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Tnp-2198

2. Rifasutenizol

3. 1001314-13-1

4. Rifasutenizol [inn]

5. Unii-2g83rzk9u6

6. Chembl5172403

7. Hy-144300

8. Cs-0379176

9. (9s,12e,14s,15r,16s,17r,18r,19r,20s,21s,22e,24z)-16-(acetyloxy)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-[2-(2-methyl-5-nitro-1h-imidazol-1-yl)ethyl]spiro[9,4-(epoxypentadeca[1,11,13]trienimino)-2h-furo[2',3':7,8]naphth[1,2-d]imidazole-2,4'-piperidine]-5,10,26(3h,9h)-trione

10. [(7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] Acetate

11. Spiro[9,4-(epoxypentadeca[1,11,13]trienimino)-2h-furo[2',3':7,8]naphth[1,2-d]imidazole-2,4'-piperidine]-5,10,26(3h,9h)-trione, 16-(acetyloxy)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-[2-(2-methyl-5-nitro-1h-imidazol-1-yl)ethyl]-, (9s,12e,14s,15r,16s,17r,18r,19r,20s,21s,22e,24z)-

2.4 Create Date
2019-01-21
3 Chemical and Physical Properties
Molecular Weight 944.0 g/mol
Molecular Formula C48H61N7O13
XLogP34.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count6
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area273
Heavy Atom Count68
Formal Charge0
Complexity2150
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1