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Dihydrobetulinic acid

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Description
Dihydrobetulinic acid is a bioactive chemical.
CAS Number
25488-53-3
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
458.72
Molecular Formula
C30H50O3
Notes
Research use only, not for human use.
Receptor
Other Targets

Chemical Information

Dihydrobetulinic Acid

Dihydrobetulinic acid is a pentacyclic triterpenoid that is lupane having a 3beta-hydroxy and 28-carboxy substituents. Isolated from the leaves of Syzygium claviflorum, it exhibits anti-HIV and antileishmanial activity. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an anti-HIV agent and an antileishmanial agent. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of a lupane.

CAS Number25488-53-3
PubChem CID65319
IUPAC Name(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Molecular FormulaC30H50O3
Molecular Weight458.7
XLogP8.3
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count33
Formal Charge0
Complexity817
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
InChI
InChI=1S/C30H50O3/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/h18-24,31H,8-17H2,1-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
InChIKey
PZXJOHSZQAEJFE-FZFNOLFKSA-N
Chemical Structure
2D Structure
2D structure of Dihydrobetulinic Acid
CAS: 25488-53-3
CID: 65319
Formula: C30H50O3
MW: 458.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.7
XLogP38.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass458.37599545
Monoisotopic Mass458.37599545
Topological Polar Surface Area57.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity817
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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