(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(phenylthio)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

SpectraBase Compound ID	BDTyl2UWxlf
InChI	InChI=1S/C33H50S/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-25-22-27(34-26-12-7-6-8-13-26)18-20-32(25,4)31(28)19-21-33(29,30)5/h6-8,12-13,18,23-25,28-31H,9-11,14-17,19-22H2,1-5H3/t24-,25+,28+,29-,30+,31+,32+,33-/m1/s1
InChIKey	PIOMMUUSXHBMCC-CJXAJDEGSA-N Google Search
Mol Weight	478.8 g/mol
Molecular Formula	C33H50S
Exact Mass	478.363323 g/mol

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SpectraBase Spectrum ID	KdfzOUnW5UF
Name	(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(phenylthio)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
Alternate Name(s)	(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenylsulfanyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-3-(phenylthio)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-3-phenylsulfanyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CAS Registry Number	88904-77-2
Comments	Less than 3 mono-isotopic peaks
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C33H50S
InChI	InChI=1S/C33H50S/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-25-22-27(34-26-12-7-6-8-13-26)18-20-32(25,4)31(28)19-21-33(29,30)5/h6-8,12-13,18,23-25,28-31H,9-11,14-17,19-22H2,1-5H3/t24-,25+,28+,29-,30+,31+,32+,33-/m1/s1
InChIKey	PIOMMUUSXHBMCC-CJXAJDEGSA-N
Molecular Weight	478.823 g/mol
SMILES	[C@@]12([C@]([C@@]3(CC[C@@]4([C@@]([C@]3(CC2)[H])(CC=C(Sc2ccccc2)C4)C)[H])[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C
SPLASH	splash10-004i-0200900000-ed0209562f77dddc6162
Source of Spectrum	J-49-1090-0
Wiley ID	1394915