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CAS 119302-20-4
PharmaCompass
CAS 119302-20-4
Also known as: 119302-20-4, (2b,3a,5a,16b,17b)-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane-3,17-diol, Pubchem15779, Schembl3454056, Ctk0h4941, Rocuronium bromide ep impurity g
Molecular Formula
C27H46N2O3
Molecular Weight
446.676  g/mol
InChI Key
YKHDYPFPUAWBIW-QJRNWJQSSA-N

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 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 119302-20-4

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

3. Pubchem15779

4. Schembl3454056

5. Ctk0h4941

6. Rocuronium Bromide Ep Impurity G

7. Molport-023-279-270

8. Anw-53098

9. Cm0015

10. Mfcd09833551

11. Zinc84397763

12. Akos015895261

13. Aj-80458

14. Ak-50661

15. Ax8030448

16. Kb-205840

17. St2414210

18. Tc-141843

19. St51051238

20. 302m204

21. Q-101012

22. (2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-10,13-dimethyl-2-morpholi

23. (2

24. A,3

25. A,5

26. A,16

27. A,17

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

29. (2b,3a,5a,16b,17b)-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane-3,17-diol(9ci)

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

31. No-16-(pyrrolidin-1-yl)hexadecahydro-1h-cyclopenta[a]phenanthrene-3,17-diol

32. (2beta,3alpha,5alpha,16beta,17beta)-2(4-morpholinyl)-16-(1-pyrro Lidinyl)-androstane-3,17-diol

33. (2beta,3alpha,5alpha,16beta,17beta)-2(4-morpholinyl)-16-(1-pyrrolidinyl)-androstane-3,17-diol

34. (2beta,3alpha,5alpha,16beta,17beta)-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane-3,17-diol

35. (2beta,3alpha,5alpha,16beta,17beta)-2-(4-morpholinyl)-16-(1pyrrolidinyl)-androstane-3,17-diol

36. (2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-10,13-dimethyl-2-morpholino-16-(pyrrolidin-1-yl)hexadecahydro-1h-cyclopenta[a]phenanthrene-3,17-diol

2.3 Create Date
2007-05-22
3 Chemical and Physical Properties
Molecular Weight 446.676 g/mol
Molecular Formula C27H46N2O3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass446.351 g/mol
Monoisotopic Mass446.351 g/mol
Topological Polar Surface Area56.2 A^2
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
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