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(3S,5S,8R,9S,10S,13R,14S,17R)-3-but-3-enyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

View entire compound with spectra: 1 NMR, 1 FTIR, and 2 MS (GC)

(3S,5S,8R,9S,10S,13R,14S,17R)-3-but-3-enyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SpectraBase Compound ID 1KLeMObj1O7
InChI InChI=1S/C31H54O/c1-7-8-17-31(32)20-19-29(5)24(21-31)12-13-25-27-15-14-26(23(4)11-9-10-22(2)3)30(27,6)18-16-28(25)29/h7,22-28,32H,1,8-21H2,2-6H3/t23-,24+,25+,26-,27+,28+,29+,30-,31-/m1/s1
InChIKey LHMZCNDKTOGEAZ-CKLDDWCWSA-N
Mol Weight 442.8 g/mol
Molecular Formula C31H54O
Exact Mass 442.417466 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2R2U2AyObpb
Name (3S,5S,8R,9S,10S,13R,14S,17R)-3-but-3-Enyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[A]phenanthren-3-ol
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 442.417466358 u
Formula C31H54O
InChI InChI=1S/C31H54O/c1-7-8-17-31(32)20-19-29(5)24(21-31)12-13-25-27-15-14-26(23(4)11-9-10-22(2)3)30(27,6)18-16-28(25)29/h7,22-28,32H,1,8-21H2,2-6H3/t23-,24+,25+,26-,27+,28+,29+,30-,31-/m1/s1
InChIKey LHMZCNDKTOGEAZ-CKLDDWCWSA-N
Molecular Weight 442.772 g/mol
SMILES [C@@]12([C@]([C@@]3(CC[C@@]4([C@@]([C@]3(CC2)[H])(CC[C@](O)(CCC=C)C4)C)[H])[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C