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Ursonic acid

CAT: 1568-C09726-02Size: 1 gDry Ice: YesHazardous: No
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CAT#:1568-C09726-02Size:1 g
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CAS Number
6246-46-4
Synonyms
Prunol, Malol, beta-Ursolic acid, NSC4060, CCRIS 7123, TOS-BB-0966, 3-beta-hydroxyurs-12-en-28-oic acid
SKU
C09726-25mg
Target
Others
Applications
Others
Smiles
CC1CCC2 (CCC3 (C (=CCC4C3 (CCC5C4 (CCC (=O) C5 (C) C) C) C) C2C1C) C) C (=O) O
Molecular Formula
C30H46O3
Additionnal Information
Ursonic acid (Prunol, Malol, beta-Ursolic acid, NSC4060, CCRIS 7123, TOS-BB-0966), present in many plants, is a pentacyclic triterpenoid that can be used as a cosmetics additive and serve as a starting material for synthesis of more potent bioactive derivatives, such as experimental antitumor agents. Ursonic acid induces the apoptosis of human cancer cells through multiple signaling pathways.
Storage Conditions
2 years -80 in solvent

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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