CAS 13529-31-2

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Chemistry

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Also known as: 13529-31-2, (2b,3a,16b,17b)-2,16-bispiperidino-3,17-diacetoxy-5-androstane, N738ko204j, Vecuronium bromide related compound a, [(2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-17-acetyloxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate, Androstane-3,17-diol, 2,16-di-1-piperidinyl-, 3,17-diacetate, (2beta,3alpha,5alpha,16beta,17beta)-

Molecular Formula

C₃₃H₅₄N₂O₄

Molecular Weight

542.8 g/mol

InChI Key

CSXHRHGXNQSNQW-ZZZJANDJSA-N

FDA UNII

N738KO204J

1 2D Structure

CAS 13529-31-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

2.1.2 InChI

InChI=1S/C33H54N2O4/c1-22(36)38-30-19-24-11-12-25-26(33(24,4)21-29(30)35-17-9-6-10-18-35)13-14-32(3)27(25)20-28(31(32)39-23(2)37)34-15-7-5-8-16-34/h24-31H,5-21H2,1-4H3/t24-,25+,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1

2.1.3 InChI Key

CSXHRHGXNQSNQW-ZZZJANDJSA-N

2.1.4 Canonical SMILES

CC(=O)OC1CC2CCC3C(C2(CC1N4CCCCC4)C)CCC5(C3CC(C5OC(=O)C)N6CCCCC6)C

2.1.5 Isomeric SMILES

CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)N6CCCCC6)C

2.2 Other Identifiers

2.2.1 UNII

N738KO204J

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 13529-31-2

2. (2b,3a,16b,17b)-2,16-bispiperidino-3,17-diacetoxy-5-androstane

3. N738ko204j

4. Vecuronium Bromide Related Compound A

5. [(2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-17-acetyloxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] Acetate

6. Androstane-3,17-diol, 2,16-di-1-piperidinyl-, 3,17-diacetate, (2beta,3alpha,5alpha,16beta,17beta)-

7. Androstane-3,17-diol,2,16-di-1-piperidinyl-, 3,17-diacetate, (2b,3a,5a,16b,17b)-

8. Unii-n738ko204j

9. Pancuronium Bromide Specified Impurity E [ep]

10. Schembl5795960

11. Dtxsid201133509

12. 2beta,16beta-dipiperidino-5alpha-androstane-3alpha,17beta-diol Diacetate

13. Zinc118912865

14. (2beta,3alpha,5alpha,16beta,17beta)-2,16-bispiperidino-3,17-diacetoxy-5-androstane

15. D88040

16. 529d312

17. Pancuronium Bromide Impurity E [ep Impurity]

18. Vecuronium Bromide Impurity A [ep Impurity]

19. Q27284650

20. Vecuronium Bromide Related Compound A [usp-rs]

21. Vecuronium Bromide Related Compound A [usp Impurity]

22. 2b,3a,16b,17b)-2,16-bispiperidino-3,17-diacetoxy-5-androstane

23. (2?,3a,5a,16?,17?)-androstane-3,17-diol-2,16-di-1-piperidinyldiacetic Acid Ester

24. (2beta, 3alpha, 16beta, 17beta)-3,17-diacetoxy-2,16-dipiperidino-5alpha-androstane

25. 2.beta.,16.beta.-dipiperidino-5.alpha.-androstane-3.alpha.,17.beta.-diol Diacetate

26. (2.beta.,3.alpha.,5.alpha.,16.beta.,17.beta.)-2,16-bispiperidino-3,17-diacetoxy-5-androstane

27. 2.beta.,16.beta.-bis(piperidin-1-yl)-5.alpha.-androstane-3.alpha.,17.beta.-diyl Diacetate

28. Androstane-3,17-diol, 2,16-di-1-piperidinyl-, 3,17-diacetate, (2.beta.,3.alpha.,5.alpha.,16.beta.,17.beta.)-

2.4 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₃₃H₅₄N₂O₄
Molecular Weight	542.8 g/mol
XLogP3	6.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	542.40835821 g/mol
Monoisotopic Mass	542.40835821 g/mol
Topological Polar Surface Area	59.1 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	913
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