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(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis[3-[4-(tosylamino)phenyl]propanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid methyl ester

View entire compound with spectra: 1 MS (GC)

(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis[3-[4-(tosylamino)phenyl]propanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid methyl ester
SpectraBase Compound ID 6JMUOdJzUPF
InChI InChI=1S/C57H72N2O10S2/c1-37-7-23-46(24-8-37)70(63,64)58-43-19-12-40(13-20-43)16-31-54(61)68-45-33-34-56(4)42(35-45)18-27-48-50-29-28-49(39(3)11-30-53(60)67-6)57(50,5)52(36-51(48)56)69-55(62)32-17-41-14-21-44(22-15-41)59-71(65,66)47-25-9-38(2)10-26-47/h7-10,12-15,19-26,39,42,45,48-52,58-59H,11,16-18,27-36H2,1-6H3/t39-,42-,45-,48+,49-,50+,51+,52+,56+,57-/m1/s1
InChIKey PDYOFNKGIBDUKE-ZDZZVTNDSA-N
Mol Weight 1009.3 g/mol
Molecular Formula C57H72N2O10S2
Exact Mass 1008.462839 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 6bxOyGxfHdC
Name (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis[3-[4-(tosylamino)phenyl]propanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid methyl ester
Alternate Name(s) (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-oxopropoxy]-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-3,12-bis[3-[4-(p-tolylsulfonylamino)phenyl]propanoyloxy]-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-3,12-bis[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]propanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
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Formula C57H72N2O10S2
InChI InChI=1S/C57H72N2O10S2/c1-37-7-23-46(24-8-37)70(63,64)58-43-19-12-40(13-20-43)16-31-54(61)68-45-33-34-56(4)42(35-45)18-27-48-50-29-28-49(39(3)11-30-53(60)67-6)57(50,5)52(36-51(48)56)69-55(62)32-17-41-14-21-44(22-15-41)59-71(65,66)47-25-9-38(2)10-26-47/h7-10,12-15,19-26,39,42,45,48-52,58-59H,11,16-18,27-36H2,1-6H3/t39-,42-,45-,48+,49-,50+,51+,52+,56+,57-/m1/s1
InChIKey PDYOFNKGIBDUKE-ZDZZVTNDSA-N
Molecular Weight 1009.327 g/mol
SMILES N(S(c1ccc(cc1)C)(=O)=O)c1ccc(CCC(O[C@]2(C[C@@]3([C@]4(CC[C@@](OC(CCc5ccc(NS(c6ccc(cc6)C)(=O)=O)cc5)=O)(C[C@]4(CC[C@]3([C@]3([C@]2([C@](CC3)([C@@](CCC(=O)OC)(C)[H])[H])C)[H])[H])[H])[H])C)[H])[H])=O)cc1
SPLASH splash10-07i6-7943060000-66379458521d23a9b9a7
Source of Spectrum KC-0-85-4
Wiley ID 782889