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(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-3-oxidanyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

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

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-3-oxidanyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
SpectraBase Compound ID 4Z250w9JcGm
InChI InChI=1S/C27H42O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h6,8,16-18,20-23,25,28H,7,9-15H2,1-5H3/b8-6+/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1
InChIKey OEUNIWGBYMEXOA-GXZPRZHNSA-N
Mol Weight 398.6 g/mol
Molecular Formula C27H42O2
Exact Mass 398.318481 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BwNaozaD8IA
Name (3S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-3-oxidanyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[A]phenanthren-7-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 398.318480590 u
Formula C27H42O2
InChI InChI=1S/C27H42O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h6,8,16-18,20-23,25,28H,7,9-15H2,1-5H3/b8-6+/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1
InChIKey OEUNIWGBYMEXOA-GXZPRZHNSA-N
Molecular Weight 398.631 g/mol
SMILES [C@]1(CC[C@]2(C(C1)=CC([C@]1([C@@]3(CC[C@]([C@@](\C=C\CC(C)C)(C)[H])([C@@]3(C)CC[C@]21[H])[H])[H])[H])=O)C)(O)[H]