John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=SWhZqVsO3S SpectraBase Spectrum ID=1JPHyk1l7wO

(accessed ).
3α,6α,17,21-tetrahydroxy-5β-pregnan-20-one, 3,6,21-triacetate
SpectraBase Compound ID SWhZqVsO3S
InChI InChI=1S/C27H40O8/c1-15(28)33-14-24(31)27(32)11-8-21-19-13-23(35-17(3)30)22-12-18(34-16(2)29)6-9-25(22,4)20(19)7-10-26(21,27)5/h18-23,32H,6-14H2,1-5H3/t18-,19-,20+,21+,22+,23+,25-,26+,27+/m1/s1
InChIKey NEQOWOMMWXRSDQ-OBGHUKEYSA-N
Mol Weight 492.6 g/mol
Molecular Formula C27H40O8
Exact Mass 492.272319 g/mol

Transmission Infrared (IR) Spectrum

Transmission Infrared (IR) Spectrum

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SpectraBase Spectrum ID 1JPHyk1l7wO
Name 3α,6α,17,21-tetrahydroxy-5β-pregnan-20-one, 3,6,21-triacetate
Source of Sample M. L. LEWBART, CROZER-CHESTER MEDICAL CENTER, CHESTER, PENNSYLVANIA
Copyright Copyright © 1980, 1981-2021 John Wiley & Sons, Inc. All Rights Reserved.
Formula C27H40O8
InChI InChI=1S/C27H40O8/c1-15(28)33-14-24(31)27(32)11-8-21-19-13-23(35-17(3)30)22-12-18(34-16(2)29)6-9-25(22,4)20(19)7-10-26(21,27)5/h18-23,32H,6-14H2,1-5H3/t18-,19-,20+,21+,22+,23+,25-,26+,27+/m1/s1
InChIKey NEQOWOMMWXRSDQ-OBGHUKEYSA-N
Literature Reference J. BIOL. CHEM. 241, 5325(1966) Abstract-Chemical Abstracts= 65, 18939D(1966)
Melting Point 227-229.5C
Molecular Weight 492.609009
SpectraBase Batch ID Ijiw2PGl7pi
Synonyms 5B-PREGNAN-20-ONE, 3A,6A,17,21-TETRA- HYDROXY-, 3,6,21-TRIACETATE
Technique KBr WAFER