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2-[(8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-1-phenyl-ethanone

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

2-[(8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-1-phenyl-ethanone
SpectraBase Compound ID 94I3CygRAJA
InChI InChI=1S/C26H30O3/c1-26-12-11-19-20(22(26)9-10-25(26)29)8-7-17-14-24(28)18(13-21(17)19)15-23(27)16-5-3-2-4-6-16/h2-6,13-14,19-20,22,25,28-29H,7-12,15H2,1H3/t19-,20+,22-,25-,26-/m0/s1
InChIKey MKCGUDCFQRCZQI-IASQOJPJSA-N
Mol Weight 390.52 g/mol
Molecular Formula C26H30O3
Exact Mass 390.219495 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4EdOxFDgmQG
Name 2-[(8R,9S,13S,14S,17S)-13-Methyl-3,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[A]phenanthren-2-yl]-1-phenyl-ethanone
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 390.219494823 u
Formula C26H30O3
InChI InChI=1S/C26H30O3/c1-26-12-11-19-20(22(26)9-10-25(26)29)8-7-17-14-24(28)18(13-21(17)19)15-23(27)16-5-3-2-4-6-16/h2-6,13-14,19-20,22,25,28-29H,7-12,15H2,1H3/t19-,20+,22-,25-,26-/m0/s1
InChIKey MKCGUDCFQRCZQI-IASQOJPJSA-N
Molecular Weight 390.523 g/mol
SMILES C=1(C(=CC2=C(C1)CC[C@]1([C@@]3(CC[C@@]([C@@]3(C)CC[C@]21[H])(O)[H])[H])[H])CC(C=1C=CC=CC1)=O)O