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Also known as: (+)-pentazocine, D-pentazocine, Pentazocine, d-, Pentazocine, (+)-, 7361-76-4, Pentazocine 2s,6s,11s-form [mi]

Molecular Formula

C₁₉H₂₇NO

Molecular Weight

285.4 g/mol

InChI Key

VOKSWYLNZZRQPF-CCKFTAQKSA-N

FDA UNII

A2G9VU2P2J

1 2D Structure

D-Pentazocine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,9S,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

2.1.2 InChI

InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1

2.1.3 InChI Key

VOKSWYLNZZRQPF-CCKFTAQKSA-N

2.1.4 Canonical SMILES

CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O

2.1.5 Isomeric SMILES

C[C@@H]1[C@@H]2CC3=C([C@]1(CCN2CC=C(C)C)C)C=C(C=C3)O

2.2 Other Identifiers

2.2.1 UNII

A2G9VU2P2J

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. (+)-pentazocine

2. D-pentazocine

3. Pentazocine, D-

4. Pentazocine, (+)-

5. 7361-76-4

6. Pentazocine 2s,6s,11s-form [mi]

7. A2g9vu2p2j

8. Chembl60542

9. (-)-pentazocine

10. 2,6-methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(3-methyl-2-buten-1-yl)-, (2s,6s,11s)-

11. (+)-[3h]-pentazocine

12. [3h]-(+)-pentazocine

13. Chembl2311194

14. (2s,6s,11s)-6,11-dimethyl-3-(3-methylbut-2-en-1-yl)-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol

15. (+)-alpha-pentazocine

16. Unii-a2g9vu2p2j

17. (+)-pen-tazocine

18. (+)-pentazocine, Solid

19. Schembl4461209

20. Dtxsid90870517

21. (+)-.alpha.-pentazocine

22. (2r,6r,11r)-6,11-dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol

23. (6r,11s)-6,11-dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol

24. 6,11-dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol

25. Zinc2015833

26. Bdbm50035131

27. Bdbm50423875

28. Pdsp2_001657

29. (-)-pentazocine, >=98% (hplc)

30. Q27273533

31. (+)-(6r,11s)-6,11-dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol

32. (1s,9s,13s)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-4-ol

33. (2r,6r,11s)-6,11-dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol

34. (2s,3r,6s,11s)-6,11-dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol

35. (2s,6s,11s)-6,11-dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol

36. 6,11-dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-ethano-benzo[d]azocin-8-ol(+)-pentazocine

37. 6,11-dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol ((+)-pentazocine)

38. 6,11-dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol Anion

39. 6,11-dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol((+)pentazocine)

2.4 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₇NO
Molecular Weight	285.4 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	285.209264485 g/mol
Monoisotopic Mass	285.209264485 g/mol
Topological Polar Surface Area	23.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	414
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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