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3-ALPHA,23-DIHYDROXY-LUP-20(29)-EN-28-OIC-ACID

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3-ALPHA,23-DIHYDROXY-LUP-20(29)-EN-28-OIC-ACID
SpectraBase Compound ID HUV6zYTkcdj
InChI InChI=1S/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20+,21+,22+,23+,24+,26-,27-,28+,29+,30-/m0/s1
InChIKey HXWLKAXCQLXHML-UMQPZAPUSA-N
Mol Weight 472.7 g/mol
Molecular Formula C30H48O4
Exact Mass 472.35526 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 87REsNnSNlr
Name Sapogenol [3.alpha.,23-dihydroxylup-20(29)-en-28-oic acid]
Alternate Name(s) (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-(1-methylethenyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-hydroxy-8-(hydroxymethyl)-1-isopropenyl-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxidanyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
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Formula C30H48O4
InChI InChI=1S/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20+,21+,22+,23+,24+,26-,27-,28+,29+,30-/m0/s1
InChIKey HXWLKAXCQLXHML-UMQPZAPUSA-N
Molecular Weight 472.710 g/mol
SMILES O[C@@]1(CC[C@]2([C@]([C@@]1(CO)C)(CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@]1(CC[C@]([C@]21[H])(C(=C)C)[H])C(=O)O)C)[H])[H])C)[H])C)[H]
SPLASH splash10-05n0-7920300000-005bbc7bcdd8177f1566
Source of Spectrum E2-50-1385-1
Wiley ID 1556030