[1S-(1.alpha.,4a.beta.,4b.beta.,7.beta.,8a.beta.,10a.alpha.)]-7-(Benzoyloxy)tetradecahydro-4b-methyl-2-oxo-1-phenanthrenepropanenitrile

SpectraBase Compound ID	Fnk8AL7zhRk
InChI	InChI=1S/C25H31NO3/c1-25-14-13-19(29-24(28)17-6-3-2-4-7-17)16-18(25)9-10-20-21(8-5-15-26)23(27)12-11-22(20)25/h2-4,6-7,18-22H,5,8-14,16H2,1H3/t18-,19+,20-,21-,22-,25-/m0/s1
InChIKey	BCQIXZWDQQOLCX-KBGBRKOKSA-N Google Search
Mol Weight	393.53 g/mol
Molecular Formula	C25H31NO3
Exact Mass	393.230394 g/mol

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SpectraBase Spectrum ID	2Hf9njyFb86
Name	[1S-(1.alpha.,4a.beta.,4b.beta.,7.beta.,8a.beta.,10a.alpha.)]-7-(Benzoyloxy)tetradecahydro-4b-methyl-2-oxo-1-phenanthrenepropanenitrile
Comments	Less than 3 mono-isotopic peaks
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C25H31NO3
InChI	InChI=1S/C25H31NO3/c1-25-14-13-19(29-24(28)17-6-3-2-4-7-17)16-18(25)9-10-20-21(8-5-15-26)23(27)12-11-22(20)25/h2-4,6-7,18-22H,5,8-14,16H2,1H3/t18-,19+,20-,21-,22-,25-/m0/s1
InChIKey	BCQIXZWDQQOLCX-KBGBRKOKSA-N
Molecular Weight	393.527 g/mol
SMILES	[C@]12([C@@]3([C@@]([C@](CCC#N)(C(CC3)=O)[H])([H])CC[C@]1(C[C@](OC(=O)c1ccccc1)(CC2)[H])[H])[H])C
SPLASH	splash10-0a4i-0900000000-39852be21be44c1849d8
Source of Spectrum	J-65-3556-5
Synonyms	(2R,4aS,4bS,8S,8aR,10aS)-8-(2-cyanoethyl)-4a-methyl-7-oxotetradecahydro-2-phenanthrenyl benzoate benzoic acid [(2R,4aS,4bS,8S,8aR,10aS)-8-(2-cyanoethyl)-4a-methyl-7-oxo-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl] ester [(2R,4aS,4bS,8S,8aR,10aS)-8-(2-cyanoethyl)-4a-methyl-7-oxo-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl] benzoate [(2R,4aS,4bS,8S,8aR,10aS)-8-(2-cyanoethyl)-4a-methyl-7-oxidanylidene-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl] benzoate
Wiley ID	1532382