AM012321

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Also known as: 1393-87-9, Fusafungin, Fusafungina, Fusafunginum, Enniatin, (3s,9s,15s)-4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

Molecular Formula

C₃₃H₅₇N₃O₉

Molecular Weight

639.8 g/mol

InChI Key

MIZMDSVSLSIMSC-OGLSAIDSSA-N

fusafungine is a natural product found in Fusarium tricinctum with data available.

1 2D Structure

AM012321

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,9S,15S)-4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

2.1.2 InChI

InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25?,26?,27?/m0/s1

2.1.3 InChI Key

MIZMDSVSLSIMSC-OGLSAIDSSA-N

2.1.4 Canonical SMILES

CC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C

2.1.5 Isomeric SMILES

CC(C)[C@H]1C(=O)OC(C(=O)N([C@H](C(=O)OC(C(=O)N([C@H](C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Bioparox Spray

2. Fusafungin

3. Locabiotal

2.2.2 Depositor-Supplied Synonyms

1. 1393-87-9

2. Fusafungin

3. Fusafungina

4. Fusafunginum

5. Enniatin

6. (3s,9s,15s)-4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

7. Locabiotal

8. Biofusal

9. Bioparox

10. Fusaloyos

11. Bioparox Spray

12. Fusafunginum [inn-latin]

13. Fusafungina [inn-spanish]

14. Fusafungine [inn:ban:dcf]

15. Unii-65dd690w0c

16. S 314

17. Einecs 215-737-5

18. Schembl16242889

19. Dtxsid50912008

20. 65dd690w0c

21. Db08965

22. Q222424

23. (3s,9s,15s)-3,6,9,12,15,18-hexaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexaone

24. 4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

25. Antibiotic Obtained From Cultures Of A Fusarium Belonging To Lateritium Wr. Section, Or The Same Substance Produced By Any Other Means

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₃₃H₅₇N₃O₉
Molecular Weight	639.8 g/mol
XLogP3	6.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	639.40948040 g/mol
Monoisotopic Mass	639.40948040 g/mol
Topological Polar Surface Area	140 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	952
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1