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Betulonic acid

CAT: 0957-S3900Size: 25 mgDry Ice: YesHazardous: No
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CAT#:0957-S3900Size:25 mg
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Description
Betulonic acid (Liquidambaric acid), derived from betulinol, a pentacyclic styrene, has shown a highly specific anti-prostate cancer activity in in vitro cell cultures.
CAS Number
4481-62-3
Synonyms
Liquidambaric acid
Target
Others
Activity
Others
Molecular Formula
C30H46O3
Storage Conditions
2 years -80 in solvent

Chemical Information

(+)-Betulonic acid

Betulonic acid is a triterpenoid. It has a role as an anticoronaviral agent.

CAS Number4481-62-3
PubChem CID122844
IUPAC Name(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
Molecular FormulaC30H46O3
Molecular Weight454.7
XLogP7.9
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count33
Formal Charge0
Complexity902
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C(=O)O
InChI
InChI=1S/C30H46O3/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/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30-/m0/s1
InChIKey
SLJTWDNVZKIDAU-SVAFSPIFSA-N
Chemical Structure
2D Structure
2D structure of (+)-Betulonic acid
CAS: 4481-62-3
CID: 122844
Formula: C30H46O3
MW: 454.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.7
XLogP37.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass454.34469533
Monoisotopic Mass454.34469533
Topological Polar Surface Area54.4 Ų
Heavy Atom Count33
Formal Charge0
Complexity902
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TRC-B330270-100MG(+)-Betulonic Acid
TB0700-0100Betulonic acid
442647-01(+) -Betulonic Acid
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300571Liquidambaric acid (Betulonic acid)
371232Betulonic acid discontinued
EAA43998-01Betulonic aldehyde
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