3beta-hydroxylup-20(29)-en-28-oic acid

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Also known as: 472-15-1, Betulic acid, Mairin, Lupatic acid, Als-357, C30h48o3

Molecular Formula

C₃₀H₄₈O₃

Molecular Weight

456.7 g/mol

InChI Key

QGJZLNKBHJESQX-FZFNOLFKSA-N

FDA UNII

4G6A18707N

A lupane-type triterpene derivative of betulin which was originally isolated from BETULA or birch tree. It has anti-inflammatory, anti-HIV and antineoplastic activities.

1 2D Structure

CAS 472-15-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carboxylic acid

2.1.2 InChI

InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1

2.1.3 InChI Key

QGJZLNKBHJESQX-FZFNOLFKSA-N

2.1.4 Canonical SMILES

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

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)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

4G6A18707N

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3 Epi Betulinic Acid

2. 3-epi-betulinic Acid

3. 3-hydroxy-lup-20(29)-en-28-oic Acid

4. 3-hydroxylup-20(29)-en-28-oic Acid

5. Betulic Acid

2.3.2 Depositor-Supplied Synonyms

1. 472-15-1

2. Betulic Acid

3. Mairin

4. Lupatic Acid

5. Als-357

6. C30h48o3

7. 3beta-hydroxy-20(29)-lupaene-28-oic Acid

8. 3-hydroxylup-20(29)-en-28-oic Acid

9. .beta.-betulinic Acid

10. Nsc677578

11. Nsc-677578

12. Chebi:3087

13. Chembl269277

14. 3beta-hydroxy-lup-20(29)-en-28-oic Acid

15. 4g6a18707n

16. Nsc-113090

17. (3beta)-3-hydroxylup-20(29)-en-28-oic Acid

18. (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1h-cyclopenta[a]chrysene-3a-carboxylic Acid

19. (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-hydroxy-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]chrysene-3a-carboxylic Acid

20. Gratiolone

21. (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-hydroxy-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]chrysene-3a-carboxylic Acid

22. Smr000445624

23. Nsc 113090

24. Ccris 6748

25. Einecs 207-448-8

26. Nsc 677578

27. Melaleucin

28. Platanol

29. Betulinic-acid

30. Platanolic Acid

31. Unii-4g6a18707n

32. Prestwick_95

33. Beta-betulinic Acid

34. Mfcd00009619

35. Betulinic Acid, 24

36. Lup-20(29)-en-28-oic Acid, 3-hydroxy-, (3beta)-

37. Prestwick0_000417

38. Prestwick1_000417

39. Prestwick2_000417

40. Prestwick3_000417

41. Lup-20(29)-en-28-oic Acid, 3beta-hydroxy-

42. Betulinic Acid [mi]

43. Lup-20(29)-en-28-oic Acid, 3-hydroxy-, (3.beta.)-

44. Schembl61767

45. Bspbio_000374

46. Bspbio_001587

47. Cid_64971

48. Mls000728510

49. Mls006011257

50. Betulinic Acid [inci]

51. Spbio_002313

52. Bpbio1_000412

53. Gtpl3945

54. Bdbm23208

55. Dtxsid80861974

56. Hms1569c16

57. Hms1791p09

58. Hms1989p09

59. Hms2096c16

60. Hms2232k03

61. Hms3402p09

62. Betulinic Acid, Analytical Standard

63. Betulinic Acid, >=98% (hplc)

64. Zinc4097714

65. S3603

66. Stl570261

67. Akos015920276

68. Betulinic Acid, Technical Grade, 90%

69. Ccg-208159

70. Cs-1216

71. Db12480

72. Lmpr0106140004

73. Rl9-080

74. Smp2_000205

75. Ncgc00163409-02

76. Ncgc00163409-03

77. Bp-25391

78. Ds-15257

79. Hy-10529

80. 3beta-hydroxylup-20(29)-en-28-oic Acid

81. N1343

82. C08619

83. Lup-20(29)-en-28-oic Acid, 3beta -hydroxy-

84. 3-hydroxy-(3beta)-lup-20(29)-en-28-oic Acid

85. 472b151

86. Q384111

87. Sr-01000779609

88. Q-100500

89. Sr-01000779609-3

90. (+)-(3?)-3-hydroxylup-20(29)-en-28-oic Acid

91. Brd-k45401373-001-05-0

92. Brd-k45401373-001-22-5

93. Lup-20(29)-en-28-oic Acid, 3-hydroxy-, 3 Beta

94. (3.beta.)-3-hydroxylup-20(29)-en-28-oic Acid

95. (1r,2r,5s,8r,9r,10r,13r,14r,17s,19r)-17-hydroxy-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}]henicosane-5-carboxylic Acid

96. (1r,3 As,5ar,5br,7ar,9s,11ar,11br,13 Ar,13br)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1h-cyclopenta[a]chrysene-3a-carboxylic Acid

97. (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-eicosahydro-cyclopenta[a]chrysene-3a-carboxylic Acid

98. (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1h-cyclopenta[a]chrysene-3a-carboxylicacid

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₄₈O₃
Molecular Weight	456.7 g/mol
XLogP3	8.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	456.36034539 g/mol
Monoisotopic Mass	456.36034539 g/mol
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	861
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

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