[29-13C][2-2H2]-Lupenone

SpectraBase Compound ID	GVxHUwVcuPk
InChI	InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1/i1+1,13D2
InChIKey	GRBHNQFQFHLCHO-KFFKZGQXSA-N Google Search
Mol Weight	427.7 g/mol
Molecular Formula	C2913CH462H2O
Exact Mass	427.386424 g/mol

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SpectraBase Spectrum ID	7fScgBZRV9r
Name	[29-13C][2-2H2]-Lupenone
Comments	Original formula: C29[13C]H46D2O
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C30H48O
InChI	InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1/i1+1,13D2
InChIKey	GRBHNQFQFHLCHO-KFFKZGQXSA-N
Literature Reference DOI	10.1002_(SICI)1099-1565(199605)7_3_136
Molecular Weight	427.718 g/mol
SMILES	[13CH2]=C([C@]1([C@]2([C@@](CC[C@@]3([C@@]2(CC[C@]2([C@]3(CC[C@@]3([C@@]2(CC(C(C3(C)C)=O)([2H])[2H])C)[H])C)[H])[H])C)(CC1)C)[H])[H])C
SPLASH	splash10-066r-5392500000-2ff837add3c7d260c592
Source of Spectrum	PA-7-239-10(DIP)
Synonyms	(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl-1-¹³C)icosahydro-9H-cyclopenta[a]chrysen-9-one-10,10-d2
Wiley ID	1800183