(S)-2-((10R,13S,17R)-10,13-Dimethyl-3-oxo-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-17-yl)-thiopropionic acid S-(2-acetylamino-ethyl) ester

SpectraBase Compound ID	F24ZgH4njm7
InChI	InChI=1S/C26H39NO3S/c1-16(24(30)31-14-13-27-17(2)28)21-7-8-22-20-6-5-18-15-19(29)9-11-25(18,3)23(20)10-12-26(21,22)4/h9,11,16,18,20-23H,5-8,10,12-15H2,1-4H3,(H,27,28)/t16-,18?,20?,21+,22?,23?,25-,26+/m0/s1
InChIKey	YCNKTCKWWJKFGH-VXWVOAHRSA-N Google Search
Mol Weight	445.7 g/mol
Molecular Formula	C26H39NO3S
Exact Mass	445.265065 g/mol

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SpectraBase Spectrum ID	KsjsMfLnFNT
Name	(S)-2-((10R,13S,17R)-10,13-Dimethyl-3-oxo-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-17-yl)-thiopropionic acid S-(2-acetylamino-ethyl) ester
Comments	Less than 3 mono-isotopic peaks
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C26H39NO3S
InChI	InChI=1S/C26H39NO3S/c1-16(24(30)31-14-13-27-17(2)28)21-7-8-22-20-6-5-18-15-19(29)9-11-25(18,3)23(20)10-12-26(21,22)4/h9,11,16,18,20-23H,5-8,10,12-15H2,1-4H3,(H,27,28)/t16-,18?,20?,21+,22?,23?,25-,26+/m0/s1
InChIKey	YCNKTCKWWJKFGH-VXWVOAHRSA-N
Molecular Weight	445.662 g/mol
SMILES	N(C(=O)C)CCSC([C@]([C@@]1([C@@]2(C(C3CCC4[C@@](C3CC2)(C=CC(C4)=O)C)CC1)C)[H])(C)[H])=O
SPLASH	splash10-014i-0900100000-34c2ab1d3850e3bb7ecd
Source of Spectrum	J-73-7984-2a
Synonyms	Parathiosteroid B (2S)-2-[(10R,13S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioic acid S-(2-acetamidoethyl) ester S-(2-acetamidoethyl) (2S)-2-[(10R,13S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate S-(2-acetamidoethyl) (2S)-2-[(10R,13S,17R)-10,13-dimethyl-3-oxidanylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate
Wiley ID	1668718