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Methyl (2S,6R)-6-((5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-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,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptanoate
SpectraBase Compound ID 3nwF9kMWWCq
InChI InChI=1S/C28H44O3/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/h10,18-20,23-25H,6-9,11-17H2,1-5H3/t18-,19+,20+,23-,24+,25?,27+,28-/m1/s1
InChIKey VCUDPBJHPJFDBI-IQJMWHLXSA-N
Mol Weight 428.7 g/mol
Molecular Formula C28H44O3
Exact Mass 428.329045 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7gK7xu3NSqa
Name Methyl (2S,6R)-6-((5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-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 428.329045274 u
Formula C28H44O3
InChI InChI=1S/C28H44O3/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/h10,18-20,23-25H,6-9,11-17H2,1-5H3/t18-,19+,20+,23-,24+,25?,27+,28-/m1/s1
InChIKey VCUDPBJHPJFDBI-IQJMWHLXSA-N
Molecular Weight 428.657 g/mol
SMILES C1C(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