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Triticusterol acetate

View entire compound with spectra: 2 NMR, and 1 MS (GC)

Triticusterol acetate
SpectraBase Compound ID 1zBr2tX03KP
InChI InChI=1S/C31H50O2/c1-19(2)20(3)9-10-21(4)25-13-14-27-24-11-12-26-22(5)29(33-23(6)32)16-18-31(26,8)28(24)15-17-30(25,27)7/h19,21-22,25-27,29H,3,9-18H2,1-2,4-8H3/t21-,22+,25-,26+,27-,29+,30-,31+/m1/s1
InChIKey RNXCGPIFSGPWOB-XNROWVIISA-N
Mol Weight 454.7 g/mol
Molecular Formula C31H50O2
Exact Mass 454.381081 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID B0ebMnCtC5K
Name Triticusterol acetate
Alternate Name(s) (3beta,4alpha,5alpha,14beta)-4-methylergosta-8,24(28)-dien-3-yl acetate Acetic acid (3S,4S,5S,10S,13R,14S,17R)-17-((R)-1,5-dimethyl-4-methylene-hexyl)-4,10,13-trimethyl-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl ester Acetic acid[(3S,4S,5S,10S,13R,14S,17R)-17-[(1R)-4-isopropyl-1-methyl-pent-4-enyl]-4,10,13-trimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ester Acetic acid[(3S,4S,5S,10S,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methyleneheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ester [(3S,4S,5S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethyl-4-methylene-hexyl]-4,10,13-trimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetate [(3S,4S,5S,10S,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylidene-heptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanoate [(3S,4S,5S,10S,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetate Acetic acid [(3S,4S,5S,10S,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methyleneheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester [(3S,4S,5S,10S,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate [(3S,4S,5S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethyl-4-methylene-hexyl]-4,10,13-trimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate [(3S,4S,5S,10S,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylidene-heptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate
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Formula C31H50O2
InChI InChI=1S/C31H50O2/c1-19(2)20(3)9-10-21(4)25-13-14-27-24-11-12-26-22(5)29(33-23(6)32)16-18-31(26,8)28(24)15-17-30(25,27)7/h19,21-22,25-27,29H,3,9-18H2,1-2,4-8H3/t21-,22+,25-,26+,27-,29+,30-,31+/m1/s1
InChIKey RNXCGPIFSGPWOB-XNROWVIISA-N
Molecular Weight 454.739 g/mol
SMILES C=12[C@@]3([C@@]([C@@](C)([H])[C@](CC3)(OC(=O)C)[H])([H])CCC1[C@]1(CC[C@@]([C@]1(CC2)C)([C@@](CCC(=C)C(C)C)(C)[H])[H])[H])C
SPLASH splash10-0006-9024400000-e29d06d4920e0a75b49b
Source of Spectrum KC-0-499-1
Wiley ID 827457