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5.alpha.-3-[Bis(3'-carboxy-5'-chloro-4'-hydroxyphenyl)methylene]cholestane

View entire compound with spectra: 1 MS (GC)

5.alpha.-3-[Bis(3'-carboxy-5'-chloro-4'-hydroxyphenyl)methylene]cholestane
SpectraBase Compound ID FkMMcPCGZE9
InChI InChI=1S/C42H54Cl2O6/c1-22(2)7-6-8-23(3)31-11-12-32-28-10-9-27-17-24(13-15-41(27,4)33(28)14-16-42(31,32)5)36(25-18-29(39(47)48)37(45)34(43)20-25)26-19-30(40(49)50)38(46)35(44)21-26/h18-23,27-28,31-33,45-46H,6-17H2,1-5H3,(H,47,48)(H,49,50)/t23-,27+,28+,31-,32+,33+,41+,42-/m1/s1
InChIKey QMQKZUNDPJSAQO-BYBFVVQMSA-N
Mol Weight 725.8 g/mol
Molecular Formula C42H54Cl2O6
Exact Mass 724.329745 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID JlAP80EExB8
Name 5.alpha.-3-[Bis(3'-carboxy-5'-chloro-4'-hydroxyphenyl)methylene]cholestane
Alternate Name(s) 5-[(3-carboxy-5-chloranyl-4-oxidanyl-phenyl)-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]methyl]-3-chloranyl-2-oxidanyl-benzoic acid 5-[(3-carboxy-5-chloro-4-hydroxy-phenyl)-[(5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]methyl]-3-chloro-2-hydroxy-benzoic acid 5-[(3-carboxy-5-chloro-4-hydroxyphenyl)-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]methyl]-3-chloro-2-hydroxybenzoic acid
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C42H54Cl2O6
InChI InChI=1S/C42H54Cl2O6/c1-22(2)7-6-8-23(3)31-11-12-32-28-10-9-27-17-24(13-15-41(27,4)33(28)14-16-42(31,32)5)36(25-18-29(39(47)48)37(45)34(43)20-25)26-19-30(40(49)50)38(46)35(44)21-26/h18-23,27-28,31-33,45-46H,6-17H2,1-5H3,(H,47,48)(H,49,50)/t23-,27+,28+,31-,32+,33+,41+,42-/m1/s1
InChIKey QMQKZUNDPJSAQO-BYBFVVQMSA-N
Molecular Weight 725.794 g/mol
SMILES OC(c1cc(C(c2cc(C(=O)O)c(c(c2)Cl)O)=C2C[C@@]3(CC[C@]4([C@@]5(CC[C@@]([C@]5(CC[C@@]4([C@]3(CC2)C)[H])C)([C@@](CCCC(C)C)(C)[H])[H])[H])[H])[H])cc(c1O)Cl)=O
SPLASH splash10-00b9-0000000900-1cbebe43b0cc4dddb8cf
Source of Spectrum E1-38-448-6
Wiley ID 1598185