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Methyl 3.alpha.-[(4-nitrophenyl)acetoxy]-12.alpha.-[4-(4-nitrophenyl)butanoyloxy]-5.beta.-cholan-24-oate

View entire compound with spectra: 1 MS (GC)

Methyl 3.alpha.-[(4-nitrophenyl)acetoxy]-12.alpha.-[4-(4-nitrophenyl)butanoyloxy]-5.beta.-cholan-24-oate
SpectraBase Compound ID 4Fy9NSxYknr
InChI InChI=1S/C43H56N2O10/c1-27(8-21-39(46)53-4)35-19-20-36-34-18-13-30-25-33(54-41(48)24-29-11-16-32(17-12-29)45(51)52)22-23-42(30,2)37(34)26-38(43(35,36)3)55-40(47)7-5-6-28-9-14-31(15-10-28)44(49)50/h9-12,14-17,27,30,33-38H,5-8,13,18-26H2,1-4H3/t27-,30-,33-,34+,35-,36+,37+,38+,42+,43-/m1/s1
InChIKey OYYGSVHMSMDGMI-KOQFAZAZSA-N
Mol Weight 760.9 g/mol
Molecular Formula C43H56N2O10
Exact Mass 760.393496 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID LUipgqR0PNM
Name Methyl 3.alpha.-[(4-nitrophenyl)acetoxy]-12.alpha.-[4-(4-nitrophenyl)butanoyloxy]-5.beta.-cholan-24-oate
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C43H56N2O10
InChI InChI=1S/C43H56N2O10/c1-27(8-21-39(46)53-4)35-19-20-36-34-18-13-30-25-33(54-41(48)24-29-11-16-32(17-12-29)45(51)52)22-23-42(30,2)37(34)26-38(43(35,36)3)55-40(47)7-5-6-28-9-14-31(15-10-28)44(49)50/h9-12,14-17,27,30,33-38H,5-8,13,18-26H2,1-4H3/t27-,30-,33-,34+,35-,36+,37+,38+,42+,43-/m1/s1
InChIKey OYYGSVHMSMDGMI-KOQFAZAZSA-N
Molecular Weight 760.925 g/mol
SMILES [C@@]12([C@]([C@@]3(CC[C@]4([C@@]([C@]3(C[C@@]2(OC(=O)CCCc2ccc(N(=O)=O)cc2)[H])[H])(CC[C@@](OC(=O)Cc2ccc(N(=O)=O)cc2)(C4)[H])C)[H])[H])(CC[C@@]1([C@@](CCC(=O)OC)(C)[H])[H])[H])C
SPLASH splash10-00di-0009000000-f9e632f1168c22d50b88
Source of Spectrum KC-0-2053-4
Synonyms (3alpha,5beta,12alpha)-24-methoxy-3-{[(4-nitrophenyl)acetyl]oxy}-24-oxocholan-12-yl 4-(4-nitrophenyl)butanoate (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-[4-(4-nitrophenyl)-1-oxobutoxy]-3-[2-(4-nitrophenyl)-1-oxoethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid methyl ester methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3-[2-(4-nitrophenyl)acetyl]oxy-12-[4-(4-nitrophenyl)butanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-[4-(4-nitrophenyl)butanoyloxy]-3-[2-(4-nitrophenyl)ethanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Wiley ID 784379