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(1R,4aS,10aR)-1,4a-dimethyl-9-oxidanylidene-7-(2-oxidanylpropan-2-yl)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

View entire compound with spectra: 1 MS (GC)

(1R,4aS,10aR)-1,4a-dimethyl-9-oxidanylidene-7-(2-oxidanylpropan-2-yl)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SpectraBase Compound ID 8oEXq7bmnM6
InChI InChI=1S/C20H26O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,16,24H,5,8-9,11H2,1-4H3,(H,22,23)/t16-,19-,20-/m1/s1
InChIKey MXPXAZNVQUWDFH-NSISKUIASA-N
Mol Weight 330.42 g/mol
Molecular Formula C20H26O4
Exact Mass 330.183109 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID I1CExLj6UvH
Name (1R,4aS,10aR)-1,4a-dimethyl-9-oxidanylidene-7-(2-oxidanylpropan-2-yl)-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
Alternate Name(s) (1R,4aS,10aR)-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (1R,4aS,10aR)-7-(1-hydroxy-1-methyl-ethyl)-9-keto-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CAS Registry Number 95416-25-4
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C20H26O4
InChI InChI=1S/C20H26O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,16,24H,5,8-9,11H2,1-4H3,(H,22,23)/t16-,19-,20-/m1/s1
InChIKey MXPXAZNVQUWDFH-NSISKUIASA-N
Molecular Weight 330.424 g/mol
SMILES OC(c1ccc2[C@@]3([C@]([C@](C(=O)O)(CCC3)C)(CC(c2c1)=O)[H])C)(C)C
SPLASH splash10-014i-0009000000-1f3d186b88eecf452d7c
Source of Spectrum I-65-12-10
Wiley ID 1328070