Betulonic Acid

CAS

4481-62-3

Catalog Number

ACM4481623

Category

Inhibitors

Molecular Weight

454.7

Molecular Formula

C30H46O3

MSDS COA Spec Sheet

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Specification

Description

Betulonic acid (Betunolic acid), a naturally occurring triterpene, is found in many plants. Betulonic acid has anti-tumor, anti-inflammatory, antiparasitic and anti-viral (HSV-1) activities.

Synonyms

Betulonic acid; Betulinonic acid; LiquidaMba; Liquidambaricacid;

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

Canonical SMILES

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

InChI Key

SLJTWDNVZKIDAU-SVAFSPIFSA-N

Boiling Point

548.1ºC at 760mmHg

Flash Point

299.4ºC

Density

1.061g/cm³

Appearance

White powder

Exact Mass

454.34500

What is the molecular formula of betulonic acid?

The molecular formula of betulonic acid is C30H46O3.

What is the molecular weight of betulonic acid?

The molecular weight of betulonic acid is 454.7 g/mol.

What is the role of betulonic acid?

Betulonic acid has a role as an anticoronaviral agent.

In which organisms is betulonic acid found?

Betulonic acid is found in Lantana camara, Ozothamnus stirlingii, and other organisms with available data.

What is the IUPAC name of betulonic acid?

The IUPAC name of betulonic acid is (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.

What is the InChI of betulonic acid?

The InChI of betulonic acid is 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.

What is the InChIKey of betulonic acid?

The InChIKey of betulonic acid is SLJTWDNVZKIDAU-SVAFSPIFSA-N.

What is the canonical SMILES of betulonic acid?

The canonical SMILES of betulonic acid is CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C(=O)O.

What is the CAS number of betulonic acid?

The CAS number of betulonic acid is 4481-62-3.

What is the XLogP3-AA value of betulonic acid?

The XLogP3-AA value of betulonic acid is 7.9.