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20Alpha,21-dihydroxypregn-4-en-3-one, diacetate

View entire compound with spectra: 2 NMR, 1 FTIR, and 1 Raman

20Alpha,21-dihydroxypregn-4-en-3-one, diacetate
SpectraBase Compound ID 6lxczIwwW55
InChI InChI=1S/C25H36O5/c1-15(26)29-14-23(30-16(2)27)22-8-7-20-19-6-5-17-13-18(28)9-11-24(17,3)21(19)10-12-25(20,22)4/h13,19-23H,5-12,14H2,1-4H3/t19-,20-,21-,22+,23-,24-,25-/m0/s1
InChIKey YDTBTKDAEFMTFE-FDUPHUDESA-N
Mol Weight 416.6 g/mol
Molecular Formula C25H36O5
Exact Mass 416.256274 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LWSli4y1H3A
Name 20Alpha,21-dihydroxypregn-4-en-3-one, diacetate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 416.256274254 u
Formula C25H36O5
InChI InChI=1S/C25H36O5/c1-15(26)29-14-23(30-16(2)27)22-8-7-20-19-6-5-17-13-18(28)9-11-24(17,3)21(19)10-12-25(20,22)4/h13,19-23H,5-12,14H2,1-4H3/t19-,20-,21-,22+,23-,24-,25-/m0/s1
InChIKey YDTBTKDAEFMTFE-FDUPHUDESA-N
Molecular Weight 416.558 g/mol
SMILES C1[C@@]2([C@]3(CC[C@@]4([C@](CC[C@]4([C@@]3(CCC2=CC(C1)=O)[H])[H])([C@@](OC(C)=O)(COC(C)=O)[H])[H])C)[H])C