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5.beta.-Pregnane-3.alpha.,20.alpha.-diol, bis(pentafluoropropionate)

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5.beta.-Pregnane-3.alpha.,20.alpha.-diol, bis(pentafluoropropionate)
SpectraBase Compound ID AXXzsoH8tvF
InChI InChI=1S/C27H34F10O4/c1-13(40-20(38)24(28,29)26(32,33)34)17-6-7-18-16-5-4-14-12-15(41-21(39)25(30,31)27(35,36)37)8-10-22(14,2)19(16)9-11-23(17,18)3/h13-19H,4-12H2,1-3H3
InChIKey VEMXZGRZAVUCLD-UHFFFAOYSA-N
Mol Weight 612.5 g/mol
Molecular Formula C27H34F10O4
Exact Mass 612.229741 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Equ994yWGpD
Name 5.beta.-Pregnane-3.alpha.,20.alpha.-diol, bis(pentafluoropropionate)
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 612.229741201 u
Formula C27H34F10O4
InChI InChI=1S/C27H34F10O4/c1-13(40-20(38)24(28,29)26(32,33)34)17-6-7-18-16-5-4-14-12-15(41-21(39)25(30,31)27(35,36)37)8-10-22(14,2)19(16)9-11-23(17,18)3/h13-19H,4-12H2,1-3H3
InChIKey VEMXZGRZAVUCLD-UHFFFAOYSA-N
Molecular Weight 612.549 g/mol
SMILES C12(C(CCC2C(C)OC(C(C(F)(F)F)(F)F)=O)C2C(CC1)C1(C(CC(CC1)OC(C(C(F)(F)F)(F)F)=O)CC2)C)C