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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

Rifasutenizol

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 Formula	C₄₈H₆₁N₇O₁₃
Molecular Weight	944.0 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	273
Heavy Atom Count	68
Formal Charge	0
Complexity	2150
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1