CAS 119302-20-4

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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

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 Formula	C₂₇H₄₆N₂O₃
Molecular Weight	446.7 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	446.35084333 g/mol
Monoisotopic Mass	446.35084333 g/mol
Topological Polar Surface Area	56.2 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	692
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	1