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(24R)-5.alpha.-stigmast-7-en-22-yn-3.beta.-ol acetate

View entire compound with spectra: 1 MS (GC)

(24R)-5.alpha.-stigmast-7-en-22-yn-3.beta.-ol acetate
SpectraBase Compound ID ixpZJkAIV8
InChI InChI=1S/C31H48O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h12,20-21,23-25,27-29H,8,11,13-19H2,1-7H3/t21-,23+,24+,25+,27-,28+,29+,30+,31-/m1/s1
InChIKey MNCZLDASAQKPJA-MPYPKESJSA-N
Mol Weight 452.7 g/mol
Molecular Formula C31H48O2
Exact Mass 452.365431 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID JgLVkC9gByq
Name (24R)-5.alpha.-stigmast-7-en-22-yn-3.beta.-ol acetate
Alternate Name(s) (3beta,5alpha,24R)-stigmast-7-en-22-yn-3-yl acetate Acetic acid[(3S,5S,9R,10S,13R,14R,17R)-17-[(1S,4R)-4-ethyl-1,5-dimethyl-hex-2-ynyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ester Acetic acid[(3S,5S,9R,10S,13R,14R,17R)-17-[(2S,5R)-5-ethyl-6-methylhept-3-yn-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ester [(3S,5S,9R,10S,13R,14R,17R)-17-[(1S,4R)-4-ethyl-1,5-dimethyl-hex-2-ynyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetate [(3S,5S,9R,10S,13R,14R,17R)-17-[(2S,5R)-5-ethyl-6-methyl-hept-3-yn-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanoate [(3S,5S,9R,10S,13R,14R,17R)-17-[(2S,5R)-5-ethyl-6-methylhept-3-yn-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetate Acetic acid [(3S,5S,9R,10S,13R,14R,17R)-17-[(2S,5R)-5-ethyl-6-methylhept-3-yn-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester [(3S,5S,9R,10S,13R,14R,17R)-17-[(2S,5R)-5-ethyl-6-methylhept-3-yn-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate [(3S,5S,9R,10S,13R,14R,17R)-17-[(1S,4R)-4-ethyl-1,5-dimethyl-hex-2-ynyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate [(3S,5S,9R,10S,13R,14R,17R)-17-[(2S,5R)-5-ethyl-6-methyl-hept-3-yn-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate
CAS Registry Number 118112-68-8
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C31H48O2
InChI InChI=1S/C31H48O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h12,20-21,23-25,27-29H,8,11,13-19H2,1-7H3/t21-,23+,24+,25+,27-,28+,29+,30+,31-/m1/s1
InChIKey MNCZLDASAQKPJA-MPYPKESJSA-N
Molecular Weight 452.723 g/mol
SMILES C=12[C@]3([C@]([C@@]([C@@](C#C[C@@](C(C)C)(CC)[H])(C)[H])(CC3)[H])(C)CC[C@@]2([C@]2(CC[C@](OC(=O)C)(C[C@@]2(CC1)[H])[H])C)[H])[H]
SPLASH splash10-0k96-7092800000-8b17ebcd43591702b4b5
Source of Spectrum J-54-609-1
Wiley ID 1388421