Andrastin A

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Systematic / IUPAC Name: Methyl (3β,5β,8α,9β,10α,13α)-3-acetoxy-4,4,8,12,16-pentamethyl-15,17,19-trioxoandrost-11-ene-14-carboxylate

ID: Reference7547

Other Names: Androst-11-ene-14-carboxylic acid, 3-(acetyloxy)-4,4,8,12,16-pentamethyl-15,17,19-trioxo-, methyl ester, (3β,5β,8α,9β,10α,13α)-

Formula: C28H38O7

Spectral Data

Andrastin A mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP
No. of Spectral Trees 1
No. of Spectra 162
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 3/14/2018 2:37:24 PM
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Identificators

InChI InChI=1S/C28H38O7/c1-15-13-19-25(6,28(23(33)34-8)22(32)16(2)21(31)26(15,28)7)11-9-18-24(4,5)20(35-17(3)30)10-12-27(18,19)14-29/h13-14,16,18-20H,9-12H2,1-8H3/t16?,18-,19-,20+,25+,26+,27+,28-/m1/s1
InChI Key GRBXNADBNJGZRK-GJEDHNSHSA-N
Canonical SMILES CC1C(=O)C2(C(=CC3C(C2(C1=O)C(=O)OC)(CCC4C3(CCC(C4(C)C)OC(=O)C)C=O)C)C)C
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Other Names Androst-11-ene-14-carboxylic acid, 3-(acetyloxy)-4,4,8,12,16-pentamethyl-15,17,19-trioxo-, methyl ester, (3β,5β,8α,9β,10α,13α)-

In Other Databases

PubChem 6712564
ChemSpider 5144616
Wikipedia Andrastin_A
ChEMBL CHEMBL1988864