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Acetic acid (3S,5S,8R,9S,10S,12R,13S,14S,16S,17S)-12-acetoxy-16-hydroxy-17-((S)-1-hydroxy-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester
SpectraBase Compound ID ApCa76IvUF8
InChI InChI=1S/C25H40O6/c1-13(26)23-21(29)11-20-18-7-6-16-10-17(30-14(2)27)8-9-24(16,4)19(18)12-22(25(20,23)5)31-15(3)28/h13,16-23,26,29H,6-12H2,1-5H3/t13-,16-,17-,18+,19-,20-,21-,22+,23-,24-,25+/m0/s1
InChIKey ITALOVUBFQFKRY-YXYYUFABSA-N
Mol Weight 436.6 g/mol
Molecular Formula C25H40O6
Exact Mass 436.282489 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 7A0IsNJmCz1
Name Acetic acid (3S,5S,8R,9S,10S,12R,13S,14S,16S,17S)-12-acetoxy-16-hydroxy-17-((S)-1-hydroxy-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C25H40O6
InChI InChI=1S/C25H40O6/c1-13(26)23-21(29)11-20-18-7-6-16-10-17(30-14(2)27)8-9-24(16,4)19(18)12-22(25(20,23)5)31-15(3)28/h13,16-23,26,29H,6-12H2,1-5H3/t13-,16-,17-,18+,19-,20-,21-,22+,23-,24-,25+/m0/s1
InChIKey ITALOVUBFQFKRY-YXYYUFABSA-N
Literature Reference DOI 10.1002/asia.201000882
Molecular Weight 436.589 g/mol
SMILES O[C@]1(C[C@]2([C@@]3(CC[C@]4(C[C@](CC[C@@]4([C@]3(C[C@]([C@@]2([C@]1([C@@](O)(C)[H])[H])C)(OC(=O)C)[H])[H])C)(OC(C)=O)[H])[H])[H])[H])[H]
SPLASH splash10-0a4l-8009000000-542c281ec8c4ef0e10b5
Source of Spectrum CAJ-6-786/SM6-9
Synonyms (3S,5S,8R,9S,10S,12R,13S,14S,16S,17S)-16-hydroxy-17-((S)-1-hydroxyethyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,12-diyl diacetate
Wiley ID 1773018