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Acetic acid (4aR,7S)-8-(3-chloro-prop-2-ynyl)-7-(1-hydroxy-but-3-ynyl)-4a,7-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-phenanthren-2-yl ester

View entire compound with spectra: 1 MS (GC)

Acetic acid (4aR,7S)-8-(3-chloro-prop-2-ynyl)-7-(1-hydroxy-but-3-ynyl)-4a,7-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-phenanthren-2-yl ester
SpectraBase Compound ID ZA5GBn4EzM
InChI InChI=1S/C25H33ClO3/c1-5-7-23(28)25(4)14-12-22-20(21(25)8-6-15-26)10-9-18-16-19(29-17(2)27)11-13-24(18,22)3/h1,9,19-23,28H,7-8,10-14,16H2,2-4H3/t19?,20?,21?,22?,23?,24-,25-/m0/s1
InChIKey KHNBEJACNUIRCS-BLIQZVMBSA-N
Mol Weight 417.0 g/mol
Molecular Formula C25H33ClO3
Exact Mass 416.211823 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID mvxT74gPLU
Name Acetic acid (4aR,7S)-8-(3-chloro-prop-2-ynyl)-7-(1-hydroxy-but-3-ynyl)-4a,7-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-phenanthren-2-yl ester
Alternate Name(s) (4aR,7S)-8-(3-chloro-2-propynyl)-7-(1-hydroxy-3-butynyl)-4a,7-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-2-phenanthrenyl acetate 2-Acetoxy-7-(1-hydroxybut-3-yn-1-yl)-4a,7-dimethyl-8-(3-chloroprop-2-yn-1-yl)decahydrophenanthrene
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C25H33ClO3
InChI InChI=1S/C25H33ClO3/c1-5-7-23(28)25(4)14-12-22-20(21(25)8-6-15-26)10-9-18-16-19(29-17(2)27)11-13-24(18,22)3/h1,9,19-23,28H,7-8,10-14,16H2,2-4H3/t19?,20?,21?,22?,23?,24-,25-/m0/s1
InChIKey KHNBEJACNUIRCS-BLIQZVMBSA-N
Molecular Weight 416.989 g/mol
SMILES OC([C@]1(CCC2[C@@]3(C(=CCC2C1CC#CCl)CC(OC(=O)C)CC3)C)C)CC#C
SPLASH splash10-0a4i-0009000000-b02ecd08e812c6a458c1
Source of Spectrum AT-38-6750-4
Wiley ID 854025