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 |
Comments |
Less than 3 mono-isotopic peaks |
Copyright |
Copyright © 2020-2025 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 |
Synonyms |
(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 |
Wiley ID |
854025 |