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ACTIVE PHARMA INGREDIENTS

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Also known as: Mebolazine, Dymethazine, Mebolazine [inn], Roxilon, 69c642i19v, 3625-07-8

Molecular Formula

C₄₂H₆₈N₂O₂

Molecular Weight

633.0 g/mol

InChI Key

POPWFGNRCCUJGU-RSSVFQIBSA-N

FDA UNII

69C642I19V

1 2D Structure

Mebolazine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3E,5S,8R,9S,10S,13S,14S,17S)-3-[(E)-[(2R,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

2.1.2 InChI

InChI=1S/C42H68N2O2/c1-25-23-37(3)27(9-11-29-31(37)13-17-39(5)33(29)15-19-41(39,7)45)21-35(25)43-44-36-22-28-10-12-30-32(38(28,4)24-26(36)2)14-18-40(6)34(30)16-20-42(40,8)46/h25-34,45-46H,9-24H2,1-8H3/b43-35+,44-36+/t25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,37+,38+,39+,40+,41+,42+/m1/s1

2.1.3 InChI Key

POPWFGNRCCUJGU-RSSVFQIBSA-N

2.1.4 Canonical SMILES

CC1CC2(C(CCC3C2CCC4(C3CCC4(C)O)C)CC1=NN=C5CC6CCC7C8CCC(C8(CCC7C6(CC5C)C)C)(C)O)C

2.1.5 Isomeric SMILES

C[C@H]1/C(=N/N=C\2/[C@@H](C[C@@]3([C@@H]4[C@H]([C@H]5[C@@]([C@](CC5)(O)C)(CC4)C)CC[C@H]3C2)C)C)/C[C@H]6[C@](C1)([C@@H]7[C@H]([C@H]8[C@@]([C@](CC8)(O)C)(CC7)C)CC6)C

2.2 Other Identifiers

2.2.1 UNII

69C642I19V

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 17-beta-hydroxy-2-alpha,17-dimethyl-5-alpha-androstan-3-one Azine

2. Dimetazin

3. Mebolazine

2.3.2 Depositor-Supplied Synonyms

1. Mebolazine

2. Dymethazine

3. Mebolazine [inn]

4. Roxilon

5. 69c642i19v

6. 3625-07-8

7. Mebolazina

8. Mebolazinum

9. Mebulazina

10. Mebolazina [dcit]

11. Dymethazine(mebalozine)

12. Mebolazinum [inn-latin]

13. Mebulazina [inn-spanish]

14. Chembl2104416

15. Unii-69c642i19v

16. Zinc97978595

17. 17-beta-hydroxy-2-alpha,17-dimethyl-5-alpha-androstan-3-one Azine

18. 17beta-hydroxy-2alpha,17-dimethyl-5alpha-androstan-3-one Azine

19. 2-.alpha.-dimethyl-5-.alpha.-androstan-17-beta-ol-3,3'-azine

20. 17.beta.-hydroxy-2.alpha.,17-dimethyl-5.alpha.-androstan-3-one Azine

21. 17.beta.-hydroxy-2.alpha.,17.beta.-dimethyl-5.alpha.-androstan-3-one-azine

22. 5.alpha.-androstan-3-one, 17.beta.-hydroxy-2.alpha.,17-dimethyl-, Azine

23. 710dieselbolan17b-hydroxy 2a, 17a-dimethyl 5a-androstan-3-one Azine

24. (2r,3e,5s,8r,9s,10s,13s,14s,17s)-3-[(e)-[(2r,5s,8r,9s,10s,13s,14s,17s)-17-hydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-ol

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₄₂H₆₈N₂O₂
Molecular Weight	633.0 g/mol
XLogP3	9.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	632.52807942 g/mol
Monoisotopic Mass	632.52807942 g/mol
Topological Polar Surface Area	65.2 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	1210
Isotope Atom Count	0
Defined Atom Stereocenter Count	16
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1