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BETA-ECDYSTERONE

View entire compound with spectra: 7 NMR, and 1 MS (GC)

BETA-ECDYSTERONE
SpectraBase Compound ID 4GdOL015SVd
InChI InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
InChIKey NKDFYOWSKOHCCO-YPVLXUMRSA-N
Mol Weight 480.6 g/mol
Molecular Formula C27H44O7
Exact Mass 480.308704 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID KGpkP9QK28i
Name (2beta,3beta,5beta)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one
CAS Registry Number 5289-74-7
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C27H44O7
InChI InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
InChIKey NKDFYOWSKOHCCO-YPVLXUMRSA-N
Molecular Weight 480.642 g/mol
SMILES OC(CC[C@]([C@@]([C@@]1([C@]2(CC[C@]3(C([C@@]2(CC1)O)=CC([C@@]1(C[C@]([C@](C[C@]31C)(O)[H])(O)[H])[H])=O)[H])C)[H])(O)C)(O)[H])(C)C
SPLASH splash10-004i-0000900000-f7a2419143f780ed7c92
Source of Spectrum AH-131-203-4
Synonyms (2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one (2S,3R,5R,9R,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R,3R)-6-methyl-2,3,6-tris(oxidanyl)heptan-2-yl]-2,3,14-tris(oxidanyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R,2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 20-Hydroxyecdysone Cholest-7-en-6-one, 2,3,14,20,22,25-hexahydroxy-, (2-beta,3-beta,5-beta,22R)- Commisterone Crustecdyson Crustecdysone Ecdysteron Ecdysterone Isoinokosterone Polypodine A THE-7 Viticosterone AI3-44727 BRN 1917578 NSC 629484
Wiley ID 770851