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(4R)-4-[(5R,9S,10R,13R,14R,17R)-10,13-dimethyl-3,6-dioxo-5,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoic acid methyl ester

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

(4R)-4-[(5R,9S,10R,13R,14R,17R)-10,13-dimethyl-3,6-dioxo-5,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoic acid methyl ester
SpectraBase Compound ID 4wKsnJQbTJy
InChI InChI=1S/C25H34O4/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h9,11,14-15,18-21H,5-8,10,12-13H2,1-4H3/t15-,18-,19+,20+,21+,24-,25-/m1/s1
InChIKey ROJDOWDKDVWLFQ-SVUJMKJKSA-N
Mol Weight 398.5 g/mol
Molecular Formula C25H34O4
Exact Mass 398.24571 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1biKluhn8D3
Name (4R)-4-[(5R,9S,10R,13R,14R,17R)-10,13-Dimethyl-3,6-dioxo-5,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[A]phenanthren-17-yl]pentanoic acid methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 398.245709571 u
Formula C25H34O4
InChI InChI=1S/C25H34O4/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h9,11,14-15,18-21H,5-8,10,12-13H2,1-4H3/t15-,18-,19+,20+,21+,24-,25-/m1/s1
InChIKey ROJDOWDKDVWLFQ-SVUJMKJKSA-N
Molecular Weight 398.543 g/mol
SMILES C1=2[C@@]([C@]3(C=CC(C[C@]3(C(C2)=O)[H])=O)C)(CC[C@]2([C@]1(CC[C@@]2([C@@](CCC(=O)OC)(C)[H])[H])[H])C)[H]