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20Alpha,21-(isopropylidenedioxy)-5beta-pregnan-3alpha-ol, acetate

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

20Alpha,21-(isopropylidenedioxy)-5beta-pregnan-3alpha-ol, acetate
SpectraBase Compound ID GuGiosO6ffm
InChI InChI=1S/C26H42O4/c1-16(27)29-18-10-12-25(4)17(14-18)6-7-19-20-8-9-22(23-15-28-24(2,3)30-23)26(20,5)13-11-21(19)25/h17-23H,6-15H2,1-5H3/t17-,18-,19+,20+,21+,22-,23+,25+,26+/m1/s1
InChIKey NYTKULSHUFODOY-JDTMGIRBSA-N
Mol Weight 418.6 g/mol
Molecular Formula C26H42O4
Exact Mass 418.30831 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3JAyrJAXote
Name 20Alpha,21-(isopropylidenedioxy)-5beta-pregnan-3alpha-ol, acetate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 418.308309828 u
Formula C26H42O4
InChI InChI=1S/C26H42O4/c1-16(27)29-18-10-12-25(4)17(14-18)6-7-19-20-8-9-22(23-15-28-24(2,3)30-23)26(20,5)13-11-21(19)25/h17-23H,6-15H2,1-5H3/t17-,18-,19+,20+,21+,22-,23+,25+,26+/m1/s1
InChIKey NYTKULSHUFODOY-JDTMGIRBSA-N
Molecular Weight 418.618 g/mol
SMILES CC(O[C@]1(C[C@@]2([C@](CC1)([C@@]1([C@@](CC2)([C@]2([C@](CC1)([C@](CC2)([C@]1(OC(OC1)(C)C)[H])[H])C)[H])[H])[H])C)[H])[H])=O