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(8R,9S,10R,13S,14S,16R,17S)-13-methyl-16,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

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

(8R,9S,10R,13S,14S,16R,17S)-13-methyl-16,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SpectraBase Compound ID HSPttih7v0e
InChI InChI=1S/C20H28O5/c1-19-7-6-14-13-5-3-12(22)8-11(13)2-4-15(14)16(19)9-17(23)20(19,25)18(24)10-21/h8,13-17,21,23,25H,2-7,9-10H2,1H3/t13-,14+,15+,16-,17+,19-,20-/m0/s1
InChIKey CHOXXJSPMQDZKC-RIACROSXSA-N
Mol Weight 348.44 g/mol
Molecular Formula C20H28O5
Exact Mass 348.193674 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6HFYU1zNOLM
Name (8R,9S,10R,13S,14S,16R,17S)-13-Methyl-16,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[A]phenanthren-3-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 348.193673997 u
Formula C20H28O5
InChI InChI=1S/C20H28O5/c1-19-7-6-14-13-5-3-12(22)8-11(13)2-4-15(14)16(19)9-17(23)20(19,25)18(24)10-21/h8,13-17,21,23,25H,2-7,9-10H2,1H3/t13-,14+,15+,16-,17+,19-,20-/m0/s1
InChIKey CHOXXJSPMQDZKC-RIACROSXSA-N
Molecular Weight 348.439 g/mol
SMILES C1CC(=O)C=C2CC[C@]3([C@@]4(C[C@]([C@](C(=O)CO)([C@@]4(C)CC[C@@]3([C@@]12[H])[H])O)(O)[H])[H])[H]