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Ursonic Acid

CAT: 0013-GTR19158694-07Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19158694-07Size:50 mg
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Description
Ursonic acid belongs to the family of Ursane Triterpenes whose structure is based on the pentacyclic ursane skeleton. It has potential as HIV-1 Protease Inhibitor.
CAS Number
6246-46-4
Product Name Alternative
3-Ketoursolic acid
Purity
>98% (HPLC)
Solubility
DMSO : 10 mg/mL 21.99 mM
Smiles
[C@H]1 (CC[C@@]2 (CC[C@@]3 (C (=CC[C@H]4[C@]3 (CC[C@@H]3[C@@]4 (CCC (=O) C3 (C) C) C) C) [C@@H]2[C@H]1C) C) C (=O) O) C
Molecular Formula
C30H46O3
Molecular Weight
454.69
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Ursonic Acid

Ursonic acid is a triterpenoid.

CAS Number6246-46-4
PubChem CID9890209
IUPAC Name(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular FormulaC30H46O3
Molecular Weight454.7
XLogP7
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count33
Formal Charge0
Complexity916
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI
InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,24+,27+,28-,29-,30+/m1/s1
InChIKey
MUCRYNWJQNHDJH-OADIDDRXSA-N
Chemical Structure
2D Structure
2D structure of Ursonic Acid
CAS: 6246-46-4
CID: 9890209
Formula: C30H46O3
MW: 454.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.7
XLogP37
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass454.34469533
Monoisotopic Mass454.34469533
Topological Polar Surface Area54.4 Ų
Heavy Atom Count33
Formal Charge0
Complexity916
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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