Prestwick3_000990

Synopsis, Chemistry

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Also known as: 473-98-3, Betulinol, Betuline, Trochol, Betulol, Lup-20(29)-ene-3b,28-diol

Molecular Formula

C₃₀H₅₀O₂

Molecular Weight

442.7 g/mol

InChI Key

FVWJYYTZTCVBKE-ROUWMTJPSA-N

FDA UNII

6W70HN7X7O

betulin is a natural product found in Diospyros morrisiana, Diospyros eriantha, and other organisms with data available.

1 2D Structure

Prestwick3_000990

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

2.1.2 InChI

InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1

2.1.3 InChI Key

FVWJYYTZTCVBKE-ROUWMTJPSA-N

2.1.4 Canonical SMILES

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO

2.1.5 Isomeric SMILES

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO

2.2 Other Identifiers

2.2.1 UNII

6W70HN7X7O

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (+)-betulin

2. (+)-betulin Diacetate

3. 3,28-di-o-acetylbetulin

4. 3,28-diacetoxy-betulin

5. Betulin Diacetate

6. Betuline

7. Betulinic Alcohol

8. Betulinol

9. Betulinol Biacetate

10. Betulinol Diacetate

11. Lup-20(29)-en-3 Alpha, 28,30-triol

12. Lup-20(29)-ene-3 Beta,28-diol

13. Lup-20(29)-ene-3,28-diol, 3,28-diacetate, (3 Beta)-

14. Lup-20(29)-ene-3alpha,28-diol

2.3.2 Depositor-Supplied Synonyms

1. 473-98-3

2. Betulinol

3. Betuline

4. Trochol

5. Betulol

6. Lup-20(29)-ene-3b,28-diol

7. Betulinic Alcohol

8. Lup-20(29)-ene-3beta,28-diol

9. (+)-betulin

10. Lup-20(30)-ene-3beta,28-diol

11. Nsc 4644

12. Nsc-4644

13. 6w70hn7x7o

14. Chebi:3086

15. (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1h-cyclopenta[a]chrysen-9-ol

16. (3beta)-lup-20(29)-ene-3,28-diol

17. Lup-20(29)-ene-3,28-diol, (3.beta.)-

18. (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

19. (1r,2r,5s,8r,9r,10r,13r,14r,17s,19r)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-ol

20. (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a-(hydroxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

21. Sr-05000002167

22. Einecs 207-475-5

23. Lup-20(29)-ene-3 Beta,28-diol

24. Nsc4644

25. Unii-6w70hn7x7o

26. Ai3-62999

27. Nsc692218

28. Lup-20(29)-ene-3,28-diol, (3beta)-

29. Lup-20(29)-ene-3.beta.,28-diol

30. Lup-20(30)-ene-3.beta.,28-diol

31. Betulinol (obsol.)

32. Mfcd00016802

33. Betulin, 23

34. Oristract Btl

35. Cp Betulin

36. Betulin [inci]

37. Betulin, >=98%

38. Betulin [mi]

39. Prestwick3_000990

40. Betulinol (obsol Pound(c)

41. Betulin, Analytical Standard

42. Bspbio_001059

43. Chembl23236

44. Schembl131739

45. Bpbio1_001165

46. Megxp0_001726

47. Acon1_000091

48. Bdbm23207

49. Dtxsid101019934

50. Hms2098e21

51. Ex-a3354

52. Hy-n0083

53. Zinc3978650

54. S4754

55. Lup-20(29)-ene-3 ,28-diol

56. Akos005267212

57. Lup-20(29)-ene-3beta ,28-diol

58. Lup-20(30)-ene-3beta ,28-diol

59. Ccg-208619

60. Cs-6156

61. Gs-3254

62. Lmpr0106140005

63. Nsc-692218

64. Ncgc00168803-01

65. Ncgc00168803-02

66. Ncgc00168803-04

67. Ab00513988

68. B0803

69. N1290

70. (3.beta.)-lup-20(29)-ene-3,28-diol

71. C08618

72. Lup-20(29)-ene-3,28-diol, (3beta )-

73. 473b983

74. A827211

75. Q419726

76. Q-100501

77. Sr-05000002167-2

78. Sr-05000002167-3

79. Brd-k64874225-001-01-3

80. Ncgc00168803-04_c30h50o2_lup-20(29)-ene-3,28-diol, (3beta)-

81. (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3 A-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1h-cyclopenta[a]chrysen-9-ol

82. (3as,5br,9s,11ar)-3a-(hydroxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;betulin

83. 7372-31-8

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₅₀O₂
Molecular Weight	442.7 g/mol
XLogP3	8.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	442.381080833 g/mol
Monoisotopic Mass	442.381080833 g/mol
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	786
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