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(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-acetoxy-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

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

(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-acetoxy-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SpectraBase Compound ID IbPDWiTKbXX
InChI InChI=1S/C26H40O6/c1-14(5-8-23(30)31)18-6-7-19-24-20(13-22(29)26(18,19)4)25(3)10-9-17(28)11-16(25)12-21(24)32-15(2)27/h14,16-21,24,28H,5-13H2,1-4H3,(H,30,31)/t14-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
InChIKey XQVPUYVJDCWVQR-VYARKJEKSA-N
Mol Weight 448.6 g/mol
Molecular Formula C26H40O6
Exact Mass 448.282489 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BE1R3LJt5wB
Name (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-Acetoxy-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[A]phenanthren-17-yl]pentanoic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 448.282489002 u
Formula C26H40O6
InChI InChI=1S/C26H40O6/c1-14(5-8-23(30)31)18-6-7-19-24-20(13-22(29)26(18,19)4)25(3)10-9-17(28)11-16(25)12-21(24)32-15(2)27/h14,16-21,24,28H,5-13H2,1-4H3,(H,30,31)/t14-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
InChIKey XQVPUYVJDCWVQR-VYARKJEKSA-N
Molecular Weight 448.600 g/mol
SMILES [C@@]1(CC[C@]2([C@@](C1)(C[C@]([C@]1([C@@]3(CC[C@]([C@@](CCC(=O)O)(C)[H])([C@@]3(C)C(C[C@]21[H])=O)[H])[H])[H])(OC(=O)C)[H])[H])C)(O)[H]