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3-BETA-HYDROXY-21-ALPHA-METHYL-MELIANODIOL-C

View entire compound with spectra: 1 NMR, and 1 MS (GC)

3-BETA-HYDROXY-21-ALPHA-METHYL-MELIANODIOL-C
SpectraBase Compound ID 5O6YdSLB6tV
InChI InChI=1S/C31H52O5/c1-27(2)23-10-9-21-20(29(23,5)14-13-24(27)32)12-16-30(6)19(11-15-31(21,30)7)18-17-22(36-26(18)35-8)25(33)28(3,4)34/h9,18-20,22-26,32-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,24-,25-,26-,29+,30-,31+/m0/s1
InChIKey PNEVHPUMSSFAQE-HGVUNVDQSA-N
Mol Weight 504.8 g/mol
Molecular Formula C31H52O5
Exact Mass 504.381475 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1dfEhkC3JTo
Name (S)-1-((2R,4S,5S)-4-((3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-methoxytetrahydrofuran-2-yl)-
Alternate Name(s) (1S)-1-[(2R,4S,5S)-4-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methoxy-2-oxolanyl]-2-methylpropane-1,2-diol (1S)-1-[(2R,4S,5S)-4-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol (1S)-1-[(2R,4S,5S)-5-methoxy-4-[(3S,5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxidanyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-yl]-2-methyl-propane-1,2-diol
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Formula C31H52O5
InChI InChI=1S/C31H52O5/c1-27(2)23-10-9-21-20(29(23,5)14-13-24(27)32)12-16-30(6)19(11-15-31(21,30)7)18-17-22(36-26(18)35-8)25(33)28(3,4)34/h9,18-20,22-26,32-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,24-,25-,26-,29+,30-,31+/m0/s1
InChIKey PNEVHPUMSSFAQE-HGVUNVDQSA-N
Literature Reference DOI 10.1248/cpb.59.1003
Molecular Weight 504.752 g/mol
SMILES O[C@]1(CC[C@@]2([C@]3(CC[C@]4([C@]([C@@]5(C[C@]([C@@](C(C)(C)O)(O)[H])(O[C@@]5(OC)[H])[H])[H])(CC[C@@]4(C3=CC[C@]2(C1(C)C)[H])C)[H])C)[H])C)[H]
SPLASH splash10-014i-1027900000-b0840e6f9c78d91002a0
Source of Spectrum E1-59-1007-4
Wiley ID 1743707