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Umirolimus

Umirolimus

Synopsis, Chemistry

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Also known as: Biolimus a9, Trm 986, Trm-986, 42-o-(2-ethoxyethyl) rapamycin, 40-o-(2-ethoxyethyl)rapamycin, 851536-75-9

Molecular Formula

C₅₅H₈₇NO₁₄

Molecular Weight

986.3 g/mol

InChI Key

YYSFXUWWPNHNAZ-PKJQJFMNSA-N

FDA UNII

U36PGF65JH

1 2D Structure

Umirolimus

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)-12-[(2R)-1-[(1S,3R,4R)-4-(2-ethoxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-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/C55H87NO14/c1-12-67-26-27-68-45-24-22-41(31-48(45)65-10)30-37(5)47-33-44(57)36(4)29-39(7)50(59)51(66-11)49(58)38(6)28-34(2)18-14-13-15-19-35(3)46(64-9)32-42-23-21-40(8)55(63,70-42)52(60)53(61)56-25-17-16-20-43(56)54(62)69-47/h13-15,18-19,29,34,36-38,40-43,45-48,50-51,59,63H,12,16-17,20-28,30-33H2,1-11H3/b15-13+,18-14+,35-19+,39-29+/t34-,36-,37-,38-,40-,41+,42+,43+,45-,46+,47+,48-,50-,51+,55-/m1/s1

2.1.3 InChI Key

YYSFXUWWPNHNAZ-PKJQJFMNSA-N

2.1.4 Canonical SMILES

CCOCCOC1CCC(CC1OC)CC(C)C2CC(=O)C(C=C(C(C(C(=O)C(CC(C=CC=CC=C(C(CC3CCC(C(O3)(C(=O)C(=O)N4CCCCC4C(=O)O2)O)C)OC)C)C)C)OC)O)C)C

2.1.5 Isomeric SMILES

CCOCCO[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]2CC(=O)[C@@H](/C=C(/[C@H]([C@H](C(=O)[C@@H](C[C@@H](/C=C/C=C/C=C(/[C@H](C[C@@H]3CC[C@H]([C@@](O3)(C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)O)C)OC)\C)C)C)OC)O)\C)C

2.2 Other Identifiers

2.2.1 UNII

U36PGF65JH

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 40-o-(2-ethoxyethyl)rapamycin

2. 42-o-(2-ethoxyethyl) Rapamycin

3. Biolimus A9

4. Rapamycin, 42-o-(2-ethoxyethyl)-

5. Trm-986

2.3.2 Depositor-Supplied Synonyms

1. Biolimus A9

2. Trm 986

3. Trm-986

4. 42-o-(2-ethoxyethyl) Rapamycin

5. 40-o-(2-ethoxyethyl)rapamycin

6. 851536-75-9

7. Rapamycin, 42-o-(2-ethoxyethyl)-

8. U36pgf65jh

9. Biolimus-a9

10. A9

11. Umirolimus [inn]

12. Umirolimus [usan:inn]

13. Umirolimus [usan]

14. Unii-u36pgf65jh

15. Umirolimus [who-dd]

16. Ba-9

17. Trm986

18. Chembl2107380

19. Schembl17117902

20. Ex-a3593

21. Zinc169677041

22. Db15527

23. Hy-122402

24. Cs-0085037

25. Q7881588

26. A-9

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₅₅H₈₇NO₁₄
Molecular Weight	986.3 g/mol
XLogP3	6.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	11
Exact Mass	985.61265645 g/mol
Monoisotopic Mass	985.61265645 g/mol
Topological Polar Surface Area	194 Å²
Heavy Atom Count	70
Formal Charge	0
Complexity	1840
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anti-Inflammatory Agents

Substances that reduce or suppress INFLAMMATION. (See all compounds classified as Anti-Inflammatory Agents.)

Immunosuppressive Agents

Agents that suppress immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-CELLS or by inhibiting the activation of HELPER CELLS. While immunosuppression has been brought about in the past primarily to prevent rejection of transplanted organs, new applications involving mediation of the effects of INTERLEUKINS and other CYTOKINES are emerging. (See all compounds classified as Immunosuppressive Agents.)