13553-79-2

EUROAPI, the leading small molecules API player, provides both API sales & CDMO services.

Virtual Booth

Contact Supplier

SPI Pharma has been solving formulation challenges using superior functional materials.

CHEMISTRY

Discover Molecule Insights

BUILDING BLOCK

1 Suppliers, 1 End Use APIs

1 Suppliers
1 End Use APIs

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

Also known as: 13553-79-2, Rifomycin s, Nci 144-130, Rifampicin s, Einecs 236-938-4, Unii-pi53n820jv

Molecular Formula

C₃₇H₄₅NO₁₂

Molecular Weight

695.8 g/mol

InChI Key

BTVYFIMKUHNOBZ-ODRIEIDWSA-N

FDA UNII

PI53N820JV

Rifamycin S has been reported in Amycolatopsis mediterranei and Streptomyces hygroscopicus with data available.

1 2D Structure

13553-79-2

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-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate

2.1.2 InChI

InChI=1S/C37H45NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,41-43H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1

2.1.3 InChI Key

BTVYFIMKUHNOBZ-ODRIEIDWSA-N

2.2 Other Identifiers

2.2.1 UNII

PI53N820JV

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Nsc 144130

2.3.2 Depositor-Supplied Synonyms

1. 13553-79-2

2. Rifomycin S

3. Nci 144-130

4. Rifampicin S

5. Einecs 236-938-4

6. Unii-pi53n820jv

7. 1,4-dideoxy-1,4-dihydro-1,4-dioxorifamycin

8. Nsc 144130

9. Brn 0604802

10. Pi53n820jv

11. Rifamycin S [mi]

12. Rifamycin, 1,4-dideoxy-1,4-dihydro-1,4-dioxo-

13. Chebi:34948

14. Rifamycin S [ep Impurity]

15. Rifaximin Impurity E [ep Impurity]

16. Rifamycin Sodium Impurity B [ep Impurity]

17. [(7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] Acetate

18. 2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-1,6,9,11(2h)-tetrone, 5,17,19,21-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-, 21-acetate

19. Rafamycin S

20. Rifamycin S (ep Impurity)

21. Nsc-144130

22. ((2s,12z,14e,16s,17s,18r,19r,20r,21s,22r,23s,24e)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,9,11-tetraoxo-1,2-dihydro-2,7-(epoxypentadeca(1,11,13)trienazano)naphtho(2,1-b)furan-21-yl Acetate

23. Rifaximin Impurity E (ep Impurity)

24. Rifamycin Sodium Impurity B (ep Impurity)

25. Rifamycin-s

26. Nsc144130

27. ((7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo(23.3.1.14,7.05,28)triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl) Acetate

28. Mfcd06198807

29. Schembl415695

30. Chembl236921

31. Dtxsid301043935

32. S4425

33. A11758

34. Q27116328

2.4 Create Date

2006-04-28

3 Chemical and Physical Properties

Molecular Formula	C₃₇H₄₅NO₁₂
Molecular Weight	695.8 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	3
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	195
Heavy Atom Count	50
Formal Charge	0
Complexity	1480
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