(3R,4S,5S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid methyl ester

SpectraBase Compound ID	Aa3PWiiJF05
InChI	InChI=1S/C29H50O3/c1-18(2)8-7-9-19(3)21-12-13-22-20-10-11-24-26(27(31)32-6)25(30)15-17-29(24,5)23(20)14-16-28(21,22)4/h18-26,30H,7-17H2,1-6H3/t19-,20+,21-,22+,23+,24+,25-,26+,28-,29-/m1/s1
InChIKey	GBNVZRCPWVMIOO-WSKVKQDESA-N Google Search
Mol Weight	446.7 g/mol
Molecular Formula	C29H50O3
Exact Mass	446.375995 g/mol

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SpectraBase Spectrum ID	EL17kscGqTi
Name	(3R,4S,5S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-Dimethylhexyl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[A]phenanthrene-4-carboxylic acid methyl ester
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	446.375995467 u
Formula	C29H50O3
InChI	InChI=1S/C29H50O3/c1-18(2)8-7-9-19(3)21-12-13-22-20-10-11-24-26(27(31)32-6)25(30)15-17-29(24,5)23(20)14-16-28(21,22)4/h18-26,30H,7-17H2,1-6H3/t19-,20+,21-,22+,23+,24+,25-,26+,28-,29-/m1/s1
InChIKey	GBNVZRCPWVMIOO-WSKVKQDESA-N
Molecular Weight	446.716 g/mol
SMILES	[C@@]1(CC[C@]2([C@]([C@@]1(C(=O)OC)[H])(CC[C@]1([C@@]3(CC[C@]([C@@](CCCC(C)C)(C)[H])([C@@]3(C)CC[C@]21[H])[H])[H])[H])[H])C)(O)[H]
Spectrum/Structure Validation Score (Vapor Phase IR)	0.882281