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(3R,4S,5S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid methyl ester

View entire compound with spectra: 1 MS (GC)

(3R,4S,5S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid methyl ester
SpectraBase Compound ID Aa3PWiiJF05
InChI InChI=1S/C29H50O3/c1-18(2)8-7-9-19(3)21-12-13-22-20-10-11-24-26(27(31)32-6)25(30)15-17-29(24,5)23(20)14-16-28(21,22)4/h18-26,30H,7-17H2,1-6H3/t19-,20+,21-,22+,23+,24+,25-,26+,28-,29-/m1/s1
InChIKey GBNVZRCPWVMIOO-WSKVKQDESA-N
Mol Weight 446.7 g/mol
Molecular Formula C29H50O3
Exact Mass 446.375995 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 4CQRtDyred4
Name (3R,4S,5S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid methyl ester
Alternate Name(s) (3R,4S,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid methyl ester Methyl (3R,4S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate Methyl (3R,4S,5S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate Methyl (3R,4S,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate
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Formula C29H50O3
InChI InChI=1S/C29H50O3/c1-18(2)8-7-9-19(3)21-12-13-22-20-10-11-24-26(27(31)32-6)25(30)15-17-29(24,5)23(20)14-16-28(21,22)4/h18-26,30H,7-17H2,1-6H3/t19-,20+,21-,22+,23+,24+,25-,26+,28-,29-/m1/s1
InChIKey GBNVZRCPWVMIOO-WSKVKQDESA-N
Molecular Weight 446.716 g/mol
SMILES O[C@@]1(CC[C@]2([C@]([C@@]1(C(=O)OC)[H])(CC[C@]1([C@@]3(CC[C@]([C@@](CCCC(C)C)(C)[H])([C@@]3(C)CC[C@]21[H])[H])[H])[H])[H])C)[H]
SPLASH splash10-006w-0070900000-bc68515245226eb3d4b1
Source of Spectrum K1-0-3700-18
Wiley ID 1589268