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3β-(Acetyloxy)-14-hydroxy-5β-bufa-20,22-dienolide is a complex organic compound belonging to the bufadienolide class, which are known for their cardiotonic and cytotoxic properties. This specific compound features a bufa-20,22-dienolide core structure with a hydroxyl group at the 14th position and an acetyloxy group at the 3β position. The acetyloxy group indicates the presence of an ester linkage with an acetate, which can influence the compound's reactivity and solubility. The 5β-configuration refers to the stereochemistry of the hydroxyl group at the 5th carbon, which is crucial for its biological activity. 3β-(Acetyloxy)-14-hydroxy-5β-bufa-20,22-dienolide is of interest in pharmaceutical research due to its potential therapeutic applications, particularly in the treatment of heart conditions, and its study can provide insights into the structure-activity relationships of bufadienolides.

4029-66-7

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4029-66-7 Usage

Check Digit Verification of cas no

The CAS Registry Mumber 4029-66-7 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 4,0,2 and 9 respectively; the second part has 2 digits, 6 and 6 respectively.
Calculate Digit Verification of CAS Registry Number 4029-66:
(6*4)+(5*0)+(4*2)+(3*9)+(2*6)+(1*6)=77
77 % 10 = 7
So 4029-66-7 is a valid CAS Registry Number.
InChI:InChI=1/C26H36O5/c1-16(27)31-19-8-11-24(2)18(14-19)5-6-22-21(24)9-12-25(3)20(10-13-26(22,25)29)17-4-7-23(28)30-15-17/h4,7,15,18-22,29H,5-6,8-14H2,1-3H3

4029-66-7SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

1.2 Other means of identification

Product number -
Other names Acetylbufalin

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:4029-66-7 SDS

4029-66-7Downstream Products

4029-66-7Relevant academic research and scientific papers

Application of acetyl bufalin in preparation of antitumor drugs

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Paragraph 0024-0027, (2018/09/08)

The invention discloses an application of acetyl bufalin in preparation of antitumor drugs. A structure of the acetyl bufalin is shown as a formula (I), the acetyl bufalin can increase the antineoplastic curative effect, and has good inhibition effect for lung cancer cells.

Microbial transformation of three bufadienolides by Nocardia sp. and some insight for the cytotoxic structure-activity relationship (SAR)

Zhang, Jian,Sun, Yang,Liu, Ji-Hua,Yu, Bo-Yang,Xu, Qiang

, p. 6062 - 6065 (2008/09/16)

Resibufogenin, cinobufagin, and bufalin are cytotoxic steroids isolated from the Chinese drug Chan'su. Biotransformation of these three bufadienolides by Nocardia sp. NRRL 5646 was investigated. Notably, resibufogenin was converted to 3-acetyl 15β-hydroxyl bufotalin, via an unprecedented 14β,15β-epoxy ring cleavage and a regio-selective acetoxylation. This product showed significantly increased cytotoxic activity. The regio-selective acetylation of the 3-OH was also involved in the other reactions. The structures of metabolites were established by ESI-LC/MS and 2D NMR techniques. The in vitro cytotoxic activities against human cancer cell lines of the substrates and the transformed products were determined by the MTT method and their structure-activity relationship (SAR) was discussed. This investigation provided a useful approach to prepare new bufadienolides and the SAR research.

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