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2-(Phenylsulfanyl)cholestan-3-one

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2-(Phenylsulfanyl)cholestan-3-one
SpectraBase Compound ID 8MuopphrLK4
InChI InChI=1S/C33H50OS/c1-22(2)10-9-11-23(3)27-16-17-28-26-15-14-24-20-30(34)31(35-25-12-7-6-8-13-25)21-33(24,5)29(26)18-19-32(27,28)4/h6-8,12-13,22-24,26-29,31H,9-11,14-21H2,1-5H3
InChIKey VZXUEIMLVBWWTP-UHFFFAOYSA-N
Mol Weight 494.8 g/mol
Molecular Formula C33H50OS
Exact Mass 494.358237 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Ju6Ty4EpaHl
Name 2-(Phenylsulfanyl)cholestan-3-one
Comments Computed using HOSE algorithm
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Exact Mass 494.358237403 u
Formula C33H50OS
InChI InChI=1S/C33H50OS/c1-22(2)10-9-11-23(3)27-16-17-28-26-15-14-24-20-30(34)31(35-25-12-7-6-8-13-25)21-33(24,5)29(26)18-19-32(27,28)4/h6-8,12-13,22-24,26-29,31H,9-11,14-21H2,1-5H3
InChIKey VZXUEIMLVBWWTP-UHFFFAOYSA-N
Molecular Weight 494.822 g/mol
SMILES CC(C)CCCC(C)C1CCC2C3CCC4CC(C(CC4(C)C3CCC12C)SC1=CC=CC=C1)=O