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Methyl (2S,6R)-6-((5S,8R,10S,13R,14S,17R)-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptanoate

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

Methyl (2S,6R)-6-((5S,8R,10S,13R,14S,17R)-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptanoate
SpectraBase Compound ID DSkBfOdnDID
InChI InChI=1S/C28H46O3/c1-18(7-6-8-19(2)26(30)31-5)23-11-12-24-22-10-9-20-17-21(29)13-15-27(20,3)25(22)14-16-28(23,24)4/h18-20,22-25H,6-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25?,27+,28-/m1/s1
InChIKey BRIJUUXJRJMMPM-WFGFJXQJSA-N
Mol Weight 430.7 g/mol
Molecular Formula C28H46O3
Exact Mass 430.344695 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KHQu2p0W77r
Name Methyl (2S,6R)-6-((5S,8R,10S,13R,14S,17R)-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[A]phenanthren-17-yl)-2-methylheptanoate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 430.344695338 u
Formula C28H46O3
InChI InChI=1S/C28H46O3/c1-18(7-6-8-19(2)26(30)31-5)23-11-12-24-22-10-9-20-17-21(29)13-15-27(20,3)25(22)14-16-28(23,24)4/h18-20,22-25H,6-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25?,27+,28-/m1/s1
InChIKey BRIJUUXJRJMMPM-WFGFJXQJSA-N
Molecular Weight 430.673 g/mol
SMILES C1C(C[C@]2([C@](C1)(C1[C@@](CC2)([C@]2([C@](CC1)([C@](CC2)([C@](C)(CCC[C@@](C(OC)=O)(C)[H])[H])[H])C)[H])[H])C)[H])=O