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Rapacuronium

Rapacuronium

Synopsis, Chemistry

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Also known as: Raplon, 156137-99-4, Org 9487, Org-9487, 156137-99-4 (bromide), 65q4qdg4kc

Molecular Formula

C₃₇H₆₁BrN₂O₄

Molecular Weight

677.8 g/mol

InChI Key

LVQTUXZKLGXYIU-GWSNJHLMSA-M

FDA UNII

65Q4QDG4KC

1 2D Structure

Rapacuronium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetyloxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;bromide

2.1.2 InChI

InChI=1S/C37H61N2O4.BrH/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2;/h6,27-33,35H,1,7-25H2,2-5H3;1H/q+1;/p-1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-;/m0./s1

2.1.3 InChI Key

LVQTUXZKLGXYIU-GWSNJHLMSA-M

2.1.4 Canonical SMILES

CCC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)OC(=O)C)N5CCCCC5)C)C)[N+]6(CCCCC6)CC=C.[Br-]

2.1.5 Isomeric SMILES

CCC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)OC(=O)C)N5CCCCC5)C)C)[N+]6(CCCCC6)CC=C.[Br-]

2.2 Other Identifiers

2.2.1 UNII

65Q4QDG4KC

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Org 9487

2. Org-9487

3. Rapacuronium

4. Raplon

2.3.2 Depositor-Supplied Synonyms

1. Raplon

2. 156137-99-4

3. Org 9487

4. Org-9487

5. 156137-99-4 (bromide)

6. 65q4qdg4kc

7. 1-((2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-3-acetoxy-10,13-dimethyl-2-(piperidin-1-yl)-17-(propionyloxy)hexadecahydro-1h-cyclopenta[a]phenanthren-16-yl)-1-allylpiperidin-1-ium Bromide

8. Raplon (tn)

9. Ncgc00183839-01

10. Unii-65q4qdg4kc

11. Rapacuronium Bromide [usan:inn:ban]

12. Dsstox_cid_28749

13. Dsstox_rid_83018

14. Dsstox_gsid_48823

15. Schembl41132

16. 1-(3alpha-acetoxy-2beta-(1-piperidinyl)-17beta-(propionyloxy)-5alpha-androsta-16beta-yl)-1-allylpiperidinium Bromide

17. Chembl1200549

18. Dtxsid7048823

19. Rapacuronium Bromide [mi]

20. Rapacuronium Bromide (usan/inn)

21. Rapacuronium Bromide [inn]

22. Rapacuronium Bromide [usan]

23. Rapacuronium Bromide [vandf]

24. Tox21_113304

25. Rapacuronium Bromide [mart.]

26. Rapacuronium Bromide [who-dd]

27. Cs-6564

28. 1-allyl-1-(3alpha,17beta-dihydroxy-2beta-piperidino-5alpha-androstan-16beta-yl)piperidinium Bromide, 3-acetate 17-propionate

29. Hy-16423

30. Piperidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-3-(acetyloxy)-17-(1-oxopropoxy)-2-(1-piperidinyl)androstan-16-yl)-1-(2-propenyl)-, Bromide

31. Rapacuronium Bromide [orange Book]

32. Cas-156137-99-4

33. D05703

34. Q3419354

35. [(2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-3-acetyloxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl] Propanoate;bromide

36. 1-allyl-1-(3.alpha.,17.beta.-dihydroxy-2.beta.-piperidino-5.alpha.-androstan-16.beta.-yl)piperidinium Bromide, 3-acetate 17-propionate

2.4 Create Date

2005-12-16

3 Chemical and Physical Properties

Molecular Formula	C₃₇H₆₁BrN₂O₄
Molecular Weight	677.8 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	676.38147 g/mol
Monoisotopic Mass	676.38147 g/mol
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	1030
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Neuromuscular Nondepolarizing Agents

Drugs that interrupt transmission at the skeletal neuromuscular junction without causing depolarization of the motor end plate. They prevent acetylcholine from triggering muscle contraction and are used as muscle relaxants during electroshock treatments, in convulsive states, and as anesthesia adjuvants. (See all compounds classified as Neuromuscular Nondepolarizing Agents.)