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Also known as: 119302-20-4, Rocuronium bromide ep impurity g, (2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,17-diol, Schembl3454056, Dtxsid001166831, Mfcd09833551
Molecular Formula
C27H46N2O3
Molecular Weight
446.7  g/mol
InChI Key
YKHDYPFPUAWBIW-QJRNWJQSSA-N
FDA UNII
UX6KSG6C3A

CAS 119302-20-4
1 2D Structure

CAS 119302-20-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
2.1.2 InChI
InChI=1S/C27H46N2O3/c1-26-8-7-20-19(21(26)16-22(25(26)31)28-9-3-4-10-28)6-5-18-15-24(30)23(17-27(18,20)2)29-11-13-32-14-12-29/h18-25,30-31H,3-17H2,1-2H3/t18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
2.1.3 InChI Key
YKHDYPFPUAWBIW-QJRNWJQSSA-N
2.1.4 Canonical SMILES
CC12CCC3C(C1CC(C2O)N4CCCC4)CCC5C3(CC(C(C5)O)N6CCOCC6)C
2.1.5 Isomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)N4CCCC4)CC[C@@H]5[C@@]3(C[C@@H]([C@H](C5)O)N6CCOCC6)C
2.2 Other Identifiers
2.2.1 UNII
UX6KSG6C3A
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 119302-20-4

2. Rocuronium Bromide Ep Impurity G

3. (2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,17-diol

4. Schembl3454056

5. Dtxsid001166831

6. Mfcd09833551

7. Zinc84397763

8. Akos015895261

9. Cs-0198874

10. 302m204

11. A804248

12. Q-101012

13. Rocuronium Bromide Impurity G [ep Impurity]

14. Rocuronium Related Compound G [usp Impurity]

15. 2-(morpholin-4-yl)-16-(pyrrolidin-1-yl)-5-androstane-3,17-diol

16. (2

17. A,3

18. A,5

19. A,16

20. A,17

21. A)-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane-3,17-diol

22. (2b,3a,5a,16b,17b)-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane-3,17-diol(9ci)

23. 2beta-(4-morpholinyl)-16beta-(1-pyrrolidinyl)-5alpha-androstan-3alpha,17beta-diol

24. 2beta-(4-morpholinyl)-16beta-(1-pyrrolidinyl)-5alpha-androstane-3alpha,17beta-diol

25. (2beta,3alpha,5alpha,16beta,17beta)-2(4-morpholinyl)-16-(1-pyrro Lidinyl)-androstane-3,17-diol

26. (2beta,3alpha,5alpha,16beta,17beta)-2(4-morpholinyl)-16-(1-pyrrolidinyl)-androstane-3,17-diol

27. (2beta,3alpha,5alpha,16beta,17beta)-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane-3,17-diol

28. (2beta,3alpha,5alpha,16beta,17beta)-2-(4-morpholinyl)-16-(1pyrrolidinyl)-androstane-3,17-diol

29. 2.beta.-(morpholin-4-yl)-16.beta.-(pyrrolidin-1-yl)-5.alpha.-androstan-3.alpha.,17.beta.-diol

30. Androstane-3,17-diol, 2-(4-morpholinyl)-16-(1-pyrrolidinyl)-, (2.beta.,3.alpha.,5.alpha.,16.beta.,17.beta.)-

31. Androstane-3,17-diol, 2-(4-morpholinyl)-16-(1-pyrrolidinyl)-, (2beta,3alpha,5alpha,16beta,17beta)-

2.4 Create Date
2007-05-22
3 Chemical and Physical Properties
Molecular Weight 446.7 g/mol
Molecular Formula C27H46N2O3
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass446.35084333 g/mol
Monoisotopic Mass446.35084333 g/mol
Topological Polar Surface Area56.2 Ų
Heavy Atom Count32
Formal Charge0
Complexity692
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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