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Methyl (2S,6R)-6-((5S,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-4,5,6,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-methylheptanoate

View entire compound with spectra: 1 MS (GC)

Methyl (2S,6R)-6-((5S,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-4,5,6,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-methylheptanoate
SpectraBase Compound ID LOT6BJZdiW2
InChI InChI=1S/C28H42O3/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/h10,13,15,18-20,23-25H,6-9,11-12,14,16-17H2,1-5H3/t18-,19+,20+,23-,24+,25?,27+,28-/m1/s1
InChIKey SGKGCVXNXCQNDJ-IQJMWHLXSA-N
Mol Weight 426.6 g/mol
Molecular Formula C28H42O3
Exact Mass 426.313395 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID KTCiOQRHYvh
Name Methyl (2S,6R)-6-((5S,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-4,5,6,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-methylheptanoate
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Formula C28H42O3
InChI InChI=1S/C28H42O3/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/h10,13,15,18-20,23-25H,6-9,11-12,14,16-17H2,1-5H3/t18-,19+,20+,23-,24+,25?,27+,28-/m1/s1
InChIKey SGKGCVXNXCQNDJ-IQJMWHLXSA-N
Molecular Weight 426.641 g/mol
SMILES C=1C(C[C@]2([C@](C1)(C1C(=CC2)[C@]2([C@](CC1)([C@](CC2)([C@](C)(CCC[C@@](C(OC)=O)(C)[H])[H])[H])C)[H])C)[H])=O
SPLASH splash10-0629-3951100000-1f1d8345cea06453e625
Source of Spectrum Parag Mahanti, et al. Cell Metabolism, V.19, 2014, P.73-83
Wiley ID 1816303