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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Synopsis

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Chemistry

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Also known as: Abt-578, 221877-54-9, Abt578, H4gxr80ize, Mdt-4107, Chembl219410

Molecular Formula

C₅₂H₇₉N₅O₁₂

Molecular Weight

966.2 g/mol

InChI Key

CGTADGCBEXYWNE-JUKNQOCSSA-N

FDA UNII

H4GXR80IZE

1 2D Structure

Zotarolimus

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

2.1.2 InChI

InChI=1S/C52H79N5O12/c1-31-16-12-11-13-17-32(2)43(65-8)28-39-21-19-37(7)52(64,69-39)49(61)50(62)56-23-15-14-18-41(56)51(63)68-44(34(4)26-38-20-22-40(45(27-38)66-9)57-30-53-54-55-57)29-42(58)33(3)25-36(6)47(60)48(67-10)46(59)35(5)24-31/h11-13,16-17,25,30-31,33-35,37-41,43-45,47-48,60,64H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,32-17+,36-25+/t31-,33-,34-,35-,37-,38+,39+,40+,41+,43+,44+,45-,47-,48+,52-/m1/s1

2.1.3 InChI Key

CGTADGCBEXYWNE-JUKNQOCSSA-N

2.1.4 Canonical SMILES

CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)N5C=NN=N5)C)C)O)OC)C)C)C)OC

2.1.5 Isomeric SMILES

C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@@H]([C@@H](C4)OC)N5C=NN=N5)C)/C)O)OC)C)C)/C)OC

2.2 Other Identifiers

2.2.1 UNII

H4GXR80IZE

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Abt 578

2. Abt-578

3. Abt578

4. Zotarilumus

2.3.2 Depositor-Supplied Synonyms

1. Abt-578

2. 221877-54-9

3. Abt578

4. H4gxr80ize

5. Mdt-4107

6. Chembl219410

7. Abt 578

8. A 179578

9. Zotarilumus

10. Unii-h4gxr80ize

11. Zotarolimus [inn]

12. Zotarolimus [usan:inn]

13. Zotarolimus [usan]

14. Zotarolimus (abt-578)

15. Zotarolimus; Abt-578

16. Zotarolimus [mart.]

17. Schembl67389

18. Zotarolimus [who-dd]

19. Gtpl7974

20. Dtxsid50873387

21. Chebi:135897

22. Ex-a2216

23. Bdbm50174276

24. Mfcd09752954

25. S7091

26. Akos037645037

27. Zinc169677012

28. Ccg-270596

29. Cs-5715

30. Ncgc00386351-01

31. Ac-31528

32. As-56346

33. Hy-12424

34. J-014574

35. Q15410168

36. Rapamycin, 42-deoxy-42-(1h-tetrazol-1-yl)-, (42s)-

37. (1r,9s,12s,15r,16e,18r,19r,21r,23s,24e,26e,28e,30s,32s,35r)-1,18-dihydroxy-19,30-dimethoxy-12-[(2r)-1-[(1s,3r,4s)-3-methoxy-4-(1h-1,2,3,4-tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₅₂H₇₉N₅O₁₂
Molecular Weight	966.2 g/mol
XLogP3	5.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	7
Exact Mass	965.57252297 g/mol
Monoisotopic Mass	965.57252297 g/mol
Topological Polar Surface Area	219 Å²
Heavy Atom Count	69
Formal Charge	0
Complexity	1890
Isotope Atom Count	0
Defined Atom Stereocenter Count	15
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1