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Dihydroergocristine

Dihydroergocristine

Synopsis, Chemistry

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Also known as: 24730-10-7, Dihydroergocristinmesilat, Dihydroergocristine mesilate, 9,10-dihydroergocristine methanesulfonate, Dihydroergocristine methanesulfonate, Mls000069354

Molecular Formula

C₃₆H₄₅N₅O₈S

Molecular Weight

707.8 g/mol

InChI Key

SPXACGZWWVIDGR-SPZWACKZSA-N

FDA UNII

DS7CL18UAM

A 9,10alpha-dihydro derivative of ERGOTAMINE that contains an isopropyl sidechain at the 2' position of the molecule.

1 2D Structure

Dihydroergocristine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid

2.1.2 InChI

InChI=1S/C35H41N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;/m1./s1

2.1.3 InChI Key

SPXACGZWWVIDGR-SPZWACKZSA-N

2.1.4 Canonical SMILES

CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O

2.1.5 Isomeric SMILES

CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O

2.2 Other Identifiers

2.2.1 UNII

DS7CL18UAM

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Diertine

2. Dihydroergocristine

3. Dihydroergocristine Monomesylate

4. Enirant

5. Ergodavur

6. Mesylate, Dihydroergocristine

7. Monomesylate, Dihydroergocristine

2.3.2 Depositor-Supplied Synonyms

1. 24730-10-7

2. Dihydroergocristinmesilat

3. Dihydroergocristine Mesilate

4. 9,10-dihydroergocristine Methanesulfonate

5. Dihydroergocristine Methanesulfonate

6. Mls000069354

7. Ds7cl18uam

8. Smr000058240

9. Chebi:31490

10. (6ar,9r,10ar)-n-[(1s,2s,4r,7s)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic Acid

11. 5'alpha-benzyl-9,10alpha-dihydro-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione Monomethanesulphonate

12. Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'alpha,10alpha)-, Methanesulfonate (1:1)

13. Dihydroergocristine (mesylate)

14. Unii-ds7cl18uam

15. Sr-01000075381

16. Dihydroergocristinmesilat [german]

17. Diertine (tn)

18. Prestwick_745

19. Einecs 246-434-6

20. Dihydroergocristine Methanesulfonate Salt

21. Ergocristine, Dihydro-, Methanesulfonate

22. Oxamide Methanesulfonate

23. Opera_id_1422

24. Mls001076298

25. Mls001333686

26. Mls002222256

27. Schembl178144

28. Dihydroergocristine Monomesylate

29. Cid_444034

30. Chembl1255837

31. Bdbm30706

32. Dtxsid20872322

33. Ergocristine, 9,10-dihydro-, Monomethanesulfonate (salt)

34. 9,10-dihydroergocristine Mesilate

35. 9,10-dihydroergocristine Mesylate

36. C35h41n5o5.ch3so3h

37. Hms1569b06

38. Hms2096b06

39. Hms2233k22

40. Hms3411o07

41. Hms3675o07

42. Dihydroergocristine Mesilate (ban)

43. Hy-n2319

44. Mfcd00153792

45. Akos024458318

46. Ccg-208194

47. Ncgc00025380-03

48. Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'.alpha.,10.alpha.)-, Monomethanesulfonate (salt)

49. Ergotamane-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'-alpha,10-alpha)-, Monomethanesulfonate (salt)

50. Dihydroergocristine Mesilate [mart.]

51. Dihydroergocristine Mesylate [vandf]

52. Cs-0020631

53. D-155

54. Dihydroergocristine Mesilate [who-dd]

55. Eu-0100409

56. Mls000069354-02

57. D07833

58. Dihydroergocristine Methanesulfonate [mi]

59. 9,10-dihydroergocristine Methanesulphonate

60. Dihydroergocristine Mesilate [ep Monograph]

61. Sr-01000000009

62. J-015650

63. Sr-01000000009-2

64. Sr-01000075381-1

65. Q27114325

66. Dihydroergocristine Mesilate, European Pharmacopoeia (ep) Reference Standard

67. (10alphah)-5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman Methanesulfonate

68. (5'?,10?)-9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-ergotaman-3',6',18-trione Mesylate

69. (5'alpha,10alpha)-9,10-dihydro-12'-hydroxy-2'-(1 -methylethyl)-5'-(phenylmethyl)-ergotaman-3',6',18-tr Ione Mesylate

70. (6ar,9r,10ar)-n-((2r,5s,10as,10bs)-5-benzyl-10b-hydroxy-2-isopropyl-3,6-dioxooctahydro-2h-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carb

71. (6ar,9r,10ar)-n-((2r,5s,10as,10bs)-5-benzyl-10b-hydroxy-2-isopropyl-3,6-dioxooctahydro-2h-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide Methanesulfonate

72. (6ar,9r,10ar)-n-[(2r,5s,10as,10bs)-5-benzyl-10b-hydroxy-2-(1-methylethyl)-3,6-dioxo-octahydro-8h-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline

73. 5'.alpha.-benzyl-9,10.alpha.-dihydro-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione Monomethanesulphonate

74. Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'.alpha.,10.alpha.)-, Monomethanesulphonate (salt)

75. Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'alpha,10alpha)-, Monomethanesulfonate (salt)

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₄₅N₅O₈S
Molecular Weight	707.8 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	707.29888458 g/mol
Monoisotopic Mass	707.29888458 g/mol
Topological Polar Surface Area	181 Å²
Heavy Atom Count	50
Formal Charge	0
Complexity	1300
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Vasodilator Agents

Drugs used to cause dilation of the blood vessels. (See all compounds classified as Vasodilator Agents.)

Adrenergic Antagonists

Drugs that bind to but do not activate ADRENERGIC RECEPTORS. Adrenergic antagonists block the actions of the endogenous adrenergic transmitters EPINEPHRINE and NOREPINEPHRINE. (See all compounds classified as Adrenergic Antagonists.)