CAS 119302-19-1

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Chemistry

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Also known as: 119302-19-1, Qy44ap6hzh, 2,3-epoxy-1h-cyclopenta[a]phenanthrene,androstan-17-ol, 2alpha,3alpha-epoxy-16beta-(1-pyrrolidinyl)-5alpha-androstan-17beta-ol, Androstan-17-ol, 2,3-epoxy-16-(1-pyrrolidinyl)-, (2a,3a,5a,16b,17b)-, (2alpha,3alpha,5alpha,16beta,17beta)-2,3-epoxy-16-(1-pyrrolidinyl)androstan-17-ol

Molecular Formula

C₂₃H₃₇NO₂

Molecular Weight

359.5 g/mol

InChI Key

OPYVYACKKDTREB-NXECLLCESA-N

FDA UNII

QY44AP6HZH

1 2D Structure

CAS 119302-19-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2S,4R,6S,8S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-pyrrolidin-1-yl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol

2.1.2 InChI

InChI=1S/C23H37NO2/c1-22-8-7-16-15(6-5-14-11-19-20(26-19)13-23(14,16)2)17(22)12-18(21(22)25)24-9-3-4-10-24/h14-21,25H,3-13H2,1-2H3/t14-,15+,16-,17-,18-,19-,20+,21-,22-,23-/m0/s1

2.1.3 InChI Key

OPYVYACKKDTREB-NXECLLCESA-N

2.1.4 Canonical SMILES

CC12CCC3C(C1CC(C2O)N4CCCC4)CCC5C3(CC6C(C5)O6)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]6[C@H](C5)O6)C

2.2 Other Identifiers

2.2.1 UNII

QY44AP6HZH

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 119302-19-1

2. Qy44ap6hzh

3. 2,3-epoxy-1h-cyclopenta[a]phenanthrene,androstan-17-ol

4. 2alpha,3alpha-epoxy-16beta-(1-pyrrolidinyl)-5alpha-androstan-17beta-ol

5. Androstan-17-ol, 2,3-epoxy-16-(1-pyrrolidinyl)-, (2a,3a,5a,16b,17b)-

6. (2alpha,3alpha,5alpha,16beta,17beta)-2,3-epoxy-16-(1-pyrrolidinyl)androstan-17-ol

7. (1s,2s,4r,6s,8s,11r,12s,14s,15r,16s)-2,16-dimethyl-14-pyrrolidin-1-yl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol

8. 2,3-epoxy-1h-cyclopenta(a)phenanthrene,androstan-17-ol

9. Androstan-17-ol, 2,3-epoxy-16-(1-pyrrolidinyl)-, (2alpha,3alpha,5alpha,16beta,17beta)-

10. (2a,3a,5a,16b,17b)-2,3-epoxy-16-(1-pyrrolidinyl)androstan-17-ol

11. Unii-qy44ap6hzh

12. Ec 601-593-4

13. Rocuronium Impurity 2

14. Schembl3837726

15. Dtxsid201174294

16. Zinc22010902

17. Akos015896060

18. Ac-5925

19. A848323

20. 2alpha,3alpha-epoxy-16beta-(1-pyrrolidinyl)-5alpha-androstane-17beta-ol

21. (2

22. A,3

23. A,5

24. A,16

25. A,17

26. A)-2,3-epoxy-16-(1-pyrrolidinyl)androstan-17-ol

27. (2alpha,3alpha,5alpha,16beta,17beta)-2,3-epoxy-16-(1-pyrrolidinyl)-androstan-17-ol

28. (2alpha,3alpha,5alpha,16beta,17beta)2,3-epoxy-16-(1-pyrrolidinyl )-androstan-17-ol

29. (2alpha,3alpha,5alpha,16beta,17beta)2,3-epoxy-16-(1-pyrrolidinyl)-androstan-17-ol

30. 2.alpha.,3.alpha.-epoxy-16.beta.-(1-pyrrolidinyl)-5.alpha.-androstan-17.beta.-ol

31. (2.alpha.,3.alpha.,5.alpha.,16.beta.,17.beta.)-2,3-epoxy-16-(1-pyrrolidinyl)androstan-17-ol

32. Androstan-17-ol, 2,3-epoxy-16-(1-pyrrolidinyl)-, (2.alpha.,3.alpha.,5.alpha.,16.beta.,17.beta.)-

2.4 Create Date

2007-05-22

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₃₇NO₂
Molecular Weight	359.5 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	359.282429423 g/mol
Monoisotopic Mass	359.282429423 g/mol
Topological Polar Surface Area	36 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	589
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