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(1R,4aR,4bS,7S,10aR)-7-ethyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid methyl ester

View entire compound with spectra: 1 FTIR, and 2 MS (GC)

(1R,4aR,4bS,7S,10aR)-7-ethyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid methyl ester
SpectraBase Compound ID 49gM98tgqv7
InChI InChI=1S/C21H34O2/c1-6-19(2)13-10-16-15(14-19)8-9-17-20(16,3)11-7-12-21(17,4)18(22)23-5/h8,16-17H,6-7,9-14H2,1-5H3/t16-,17+,19-,20+,21+/m0/s1
InChIKey RPWGDFVMHDEOFF-GBMAXXPESA-N
Mol Weight 318.5 g/mol
Molecular Formula C21H34O2
Exact Mass 318.25588 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID AxvYvm7auER
Name (1R,4ar,4bs,7S,10Ar)-7-ethyl-1,4A,7-trimethyl-3,4,4B,5,6,8,10,10A-octahydro-2H-phenanthrene-1-carboxylic acid methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 318.255880333 u
Formula C21H34O2
InChI InChI=1S/C21H34O2/c1-6-19(2)13-10-16-15(14-19)8-9-17-20(16,3)11-7-12-21(17,4)18(22)23-5/h8,16-17H,6-7,9-14H2,1-5H3/t16-,17+,19-,20+,21+/m0/s1
InChIKey RPWGDFVMHDEOFF-GBMAXXPESA-N
Molecular Weight 318.501 g/mol
SMILES [C@@]12([C@]([C@@](C(=O)OC)(C)CCC2)(CC=C2[C@@]1(CC[C@@](CC)(C)C2)[H])[H])C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.920787