CAS 119302-24-8

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4 Suppliers, 4 End Use APIs, 14 Related Intermediates

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4 End Use APIs
14 Related Intermediates

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1 Intermediates

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Chemistry

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Also known as: 119302-24-8, Ta73ht9xmf, [(2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-3-hydroxy-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]phenanthren-17-yl] acetate, (2beta,3alpha,5alpha,16beta,17beta)-17-acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane, 3alpha-hydroxy-2beta-(morpholin-4-yl)-16beta-(pyrrolidin-1-yl)-5alpha-androstan-17beta-yl acetate, Unii-ta73ht9xmf

Molecular Formula

C₂₉H₄₈N₂O₄

Molecular Weight

488.7 g/mol

InChI Key

YBZSVMDKHBRYNB-RIQJFVKASA-N

FDA UNII

TA73HT9XMF

1 2D Structure

CAS 119302-24-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-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]phenanthren-17-yl] acetate

2.1.2 InChI

InChI=1S/C29H48N2O4/c1-19(32)35-27-24(30-10-4-5-11-30)17-23-21-7-6-20-16-26(33)25(31-12-14-34-15-13-31)18-29(20,3)22(21)8-9-28(23,27)2/h20-27,33H,4-18H2,1-3H3/t20-,21+,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1

2.1.3 InChI Key

YBZSVMDKHBRYNB-RIQJFVKASA-N

2.1.4 Canonical SMILES

CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)N6CCCC6

2.1.5 Isomeric SMILES

CC(=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)O)N5CCOCC5)C)C)N6CCCC6

2.2 Other Identifiers

2.2.1 UNII

TA73HT9XMF

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 119302-24-8

2. Ta73ht9xmf

3. [(2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-3-hydroxy-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]phenanthren-17-yl] Acetate

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

5. 3alpha-hydroxy-2beta-(morpholin-4-yl)-16beta-(pyrrolidin-1-yl)-5alpha-androstan-17beta-yl Acetate

6. Unii-ta73ht9xmf

7. Desallyl Rocuronium

8. Ec 601-596-0

9. Schembl1036319

10. Rocuronium Bromide Ep Impurity A

11. Dtxsid601035727

12. Mfcd09833552

13. Zinc59769910

14. Akos015966774

15. Ac-5927

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

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

18. Ds-15502

19. Cs-0155031

20. C71637

21. Rocuronium Related Compound A (ep Impurity A)

22. 302a248

23. Q-101013

24. Rocuronium Bromide Impurity A [ep Impurity]

25. Rocuronium Related Compound A [usp Impurity]

26. 3-hydroxy-2-(morpholin-4-yl)-16-(pyrrolidin-1-yl)-5-androstan-17-yl Acetate

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

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

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

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

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

2.4 Create Date

2007-05-22

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₄₈N₂O₄
Molecular Weight	488.7 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	488.36140802 g/mol
Monoisotopic Mass	488.36140802 g/mol
Topological Polar Surface Area	62.2 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	796
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