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GIBBEROKETOSTEROL_B;24-METHYLEN-ECHOLEST-22-E-EN-1-ALPHA,3-BETA,5-BETA-TRIOL-6-ONE

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

GIBBEROKETOSTEROL_B;24-METHYLEN-ECHOLEST-22-E-EN-1-ALPHA,3-BETA,5-BETA-TRIOL-6-ONE
SpectraBase Compound ID K8I2wICUJFY
InChI InChI=1S/C28H44O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h7-8,16,18-24,29-30,32H,3,9-15H2,1-2,4-6H3/b8-7+/t18-,19+,20+,21-,22+,23+,24+,26-,27+,28-/m1/s1
InChIKey GGUKDEVDQIQJKX-FBLPJEGZSA-N
Mol Weight 444.7 g/mol
Molecular Formula C28H44O4
Exact Mass 444.32396 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1wJr6ya0Fxu
Name 24-Methylene-Cholest-22(E)-en-1.alpha.,3.beta.,5.beta.-triol-6-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C28H44O4
InChI InChI=1S/C28H44O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h7-8,16,18-24,29-30,32H,3,9-15H2,1-2,4-6H3/b8-7+/t18-,19+,20+,21-,22+,23+,24+,26-,27+,28-/m1/s1
InChIKey GGUKDEVDQIQJKX-FBLPJEGZSA-N
Molecular Weight 444.656 g/mol
SMILES O[C@@]1([C@]2([C@](C(C[C@@]3([C@@]2(CC[C@@]2([C@](CC[C@@]32[H])([C@@](\C=C\C(=C)C(C)C)(C)[H])[H])C)[H])[H])=O)(C[C@](C1)(O)[H])O)C)[H]
SPLASH splash10-0006-0000900000-104b189a8f1f996dd8fe
Source of Spectrum G4-69-1278-1
Synonyms Gibbero-ketosterol B (1S,3S,5S,8S,9S,10S,13R,14S,17R)-1,3,5-trihydroxy-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one (1S,3S,5S,8S,9S,10S,13R,14S,17R)-1,3,5-trihydroxy-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one (1S,3S,5S,8S,9S,10S,13R,14S,17R)-17-[(E,1R)-1,5-dimethyl-4-methylene-hex-2-enyl]-1,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one (1S,3S,5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidene-hept-3-en-2-yl]-1,3,5-tris(oxidanyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
Wiley ID 1694476