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

SpectraBase Compound ID	5MmhxDCyaNW
InChI	InChI=1S/C29H47Br/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23-,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey	JSGDKFUCOFJRDW-DHTNLUHNSA-N Google Search
Mol Weight	475.6 g/mol
Molecular Formula	C29H47Br
Exact Mass	474.286115 g/mol

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SpectraBase Spectrum ID	Cy8ac6wkv6m
Name	(3R,8S,9S,10R,13R,14S,17R)-3-bromanyl-17-[(E,2R,5S)-5-ethyl-6-methyl-hept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
Comments	Less than 3 mono-isotopic peaks
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C29H47Br
InChI	InChI=1S/C29H47Br/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23-,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey	JSGDKFUCOFJRDW-DHTNLUHNSA-N
Molecular Weight	475.599 g/mol
SMILES	[C@@]12([C@]([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CC[C@@](Br)(C4)[H])C)[H])(CC[C@@]1([C@@](\C=C\[C@](C(C)C)(CC)[H])(C)[H])[H])[H])C
SPLASH	splash10-00i0-0000900000-6f18a6629ba24d5da037
Source of Spectrum	KC-0-2443-8
Synonyms	(3R,8S,9S,10R,13R,14S,17R)-3-bromo-17-[(E,1R,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (3R,8S,9S,10R,13R,14S,17R)-3-bromo-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
Wiley ID	830874