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(3S,4S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid

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

(3S,4S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
SpectraBase Compound ID HeCqtFj9cZy
InChI InChI=1S/C28H48O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h17-25,29H,6-16H2,1-5H3,(H,30,31)/t18-,19+,20-,21+,22+,23+,24+,25+,27-,28-/m1/s1
InChIKey RMDRSPVZJRHPQT-VCYBREFZSA-N
Mol Weight 432.7 g/mol
Molecular Formula C28H48O3
Exact Mass 432.360345 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 49Lho9pwQ96
Name (3S,4S,5S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[A]phenanthrene-4-carboxylic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 432.360345403 u
Formula C28H48O3
InChI InChI=1S/C28H48O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h17-25,29H,6-16H2,1-5H3,(H,30,31)/t18-,19+,20-,21+,22+,23+,24+,25+,27-,28-/m1/s1
InChIKey RMDRSPVZJRHPQT-VCYBREFZSA-N
Molecular Weight 432.689 g/mol
SMILES [C@]1(CC[C@]2([C@]([C@@]1(C(=O)O)[H])(CC[C@]1([C@@]3(CC[C@]([C@@](CCCC(C)C)(C)[H])([C@@]3(C)CC[C@]21[H])[H])[H])[H])[H])C)(O)[H]