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5,6-Secocholestane-1,3,6-triol, 3,6-diacetate, (1.beta.,3.alpha.,10.alpha.)-
SpectraBase Compound ID FeorSIcR7TA
InChI InChI=1S/C31H54O5/c1-20(2)9-8-10-21(3)26-11-12-27-25(15-18-35-22(4)32)28(14-17-30(26,27)6)31(7)16-13-24(19-29(31)34)36-23(5)33/h20-21,24-29,34H,8-19H2,1-7H3/t21-,24-,25?,26-,27+,28?,29-,30-,31-/m1/s1
InChIKey KWXKHUNQGLZMAL-ROODXIFRSA-N
Mol Weight 506.8 g/mol
Molecular Formula C31H54O5
Exact Mass 506.397125 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 4ldLsBO5MfJ
Name 5,6-Secocholestane-1,3,6-triol, 3,6-diacetate, (1.beta.,3.alpha.,10.alpha.)-
CAS Registry Number 84680-99-9
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C31H54O5
InChI InChI=1S/C31H54O5/c1-20(2)9-8-10-21(3)26-11-12-27-25(15-18-35-22(4)32)28(14-17-30(26,27)6)31(7)16-13-24(19-29(31)34)36-23(5)33/h20-21,24-29,34H,8-19H2,1-7H3/t21-,24-,25?,26-,27+,28?,29-,30-,31-/m1/s1
InChIKey KWXKHUNQGLZMAL-ROODXIFRSA-N
Molecular Weight 506.768 g/mol
SMILES O[C@]1([C@@](C2CC[C@]3([C@](C2CCOC(=O)C)(CC[C@@]3([C@@](CCCC(C)C)(C)[H])[H])[H])C)(CC[C@@](OC(=O)C)(C1)[H])C)[H]
SPLASH splash10-0w2a-0917500000-03a9d98610bcae337a0e
Source of Spectrum C-105-1978-0
Synonyms (1R,3R,4R)-4-{(1R,3aS,7aR)-4-[2-(acetyloxy)ethyl]-1-[(1R)-1,5-dimethylhexyl]-7a-methyloctahydro-1H-inden-5-yl}-3-hydroxy-4-methylcyclohexyl acetate 3.beta.,6-diacetoxy-5.beta.-5,6-secochlestan-5.alpha.-ol
Wiley ID 1399927