16-BETA-3,4-SECOLUP-20-(29)-EN-3-OIC_ACID

SpectraBase Compound ID	3KgFaOi51A4
InChI	InChI=1S/C30H50O3/c1-18(2)20-11-14-28(6)24(31)17-30(8)22(26(20)28)9-10-23-27(5,15-13-25(32)33)21(19(3)4)12-16-29(23,30)7/h19-24,26,31H,1,9-17H2,2-8H3,(H,32,33)/t20-,21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1
InChIKey	XBUQFYUMLKNVRE-YYROTYDYSA-N Google Search
Mol Weight	458.7 g/mol
Molecular Formula	C30H50O3
Exact Mass	458.375995 g/mol

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SpectraBase Spectrum ID	FaqG9wj7hxj
Name	16.beta.-3,4-seco-Lup-20(29)-en-3-oic Acid
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C30H50O3
InChI	InChI=1S/C30H50O3/c1-18(2)20-11-14-28(6)24(31)17-30(8)22(26(20)28)9-10-23-27(5,15-13-25(32)33)21(19(3)4)12-16-29(23,30)7/h19-24,26,31H,1,9-17H2,2-8H3,(H,32,33)/t20-,21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1
InChIKey	XBUQFYUMLKNVRE-YYROTYDYSA-N
Molecular Weight	458.727 g/mol
SMILES	OC(CC[C@@]1([C@@]2([C@]([C@]3([C@@]([C@]4([C@@](CC[C@@]4([C@](C3)(O)[H])C)(C(=C)C)[H])[H])(CC2)[H])C)(CC[C@]1(C(C)C)[H])C)[H])C)=O
SPLASH	splash10-0a6r-0002900000-c202d693f64fcc8982f6
Source of Spectrum	G4-72-1047-4
Synonyms	3-[(3S,4S,5R,8R,9R,10R,12S,13S,14R,15R)-12-hydroxy-4,9,10,13-tetramethyl-15-(1-methylethenyl)-3-propan-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid 3-[(3S,4S,5R,8R,9R,10R,12S,13S,14R,15R)-12-hydroxy-4,9,10,13-tetramethyl-3-propan-2-yl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid 3-[(3S,4S,5R,8R,9R,10R,12S,13S,14R,15R)-12-hydroxy-15-isopropenyl-3-isopropyl-4,9,10,13-tetramethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid 3-[(3S,4S,5R,8R,9R,10R,12S,13S,14R,15R)-4,9,10,13-tetramethyl-12-oxidanyl-3-propan-2-yl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
Wiley ID	1702106