14487-05-9

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Also known as: 14487-05-9, Rifamycin-o, Rifamycin, 4-o-(carboxymethyl)-1-deoxy-1,4-dihydro-4-hydroxy-1-oxo-, gamma-lactone, Nsc182391, Schembl18494827, Chebi:16324

Molecular Formula

C₃₉H₄₇NO₁₄

Molecular Weight

753.8 g/mol

InChI Key

RAFHKEAPVIWLJC-KQOHHTLASA-N

Rifamycin O has been reported in Amycolatopsis mediterranei with data available.

1 2D Structure

14487-05-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(7'S,9'E,11'S,12'R,13'S,14'R,15'R,16'R,17'S,18'S,19'E,21'Z)-2',15',17'-trihydroxy-11'-methoxy-3',7',12',14',16',18',22'-heptamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-13'-yl] acetate

2.1.2 InChI

InChI=1S/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39?/m0/s1

2.1.3 InChI Key

RAFHKEAPVIWLJC-KQOHHTLASA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 14487-05-9

2. Rifamycin-o

3. Rifamycin, 4-o-(carboxymethyl)-1-deoxy-1,4-dihydro-4-hydroxy-1-oxo-, Gamma-lactone

4. Nsc182391

5. Schembl18494827

6. Chebi:16324

7. Rafhkeapviwljc-kqohhtlasa-n

8. Dtxsid201023447

9. Lmpk05000004

10. Akos024255722

11. Ks-1408

12. C01849

13. Q27101853

14. (trihydroxy-methoxy-heptamethyl-4-tetraoxo-spiro[1,3-dioxolane-2,[?]-[?]]yl) Acetate

15. (2's,12'z,14'e,16's,17's,18'r,19'r,20'r,21's,22'r,23's,24'e)-5',17',19'-trihydroxy-23'-methoxy-2',4',12',16',18',20',22'-heptamethyl-1',4,6',11'-tetraoxo-1',2'-dihydro-6'h-spiro[1,3-dioxolane-2,9'-[2,7](epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan]-21'-yl Acetate

2.3 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₃₉H₄₇NO₁₄
Molecular Weight	753.8 g/mol
XLogP3	4.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	3
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	213
Heavy Atom Count	54
Formal Charge	0
Complexity	1640
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1