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(4aS,10aS)-3,4,4a,9,10,10a-Hexahydro-5-hydroxy-7-(2'-hydroxy-1'-methylethyl)-8-methoxy-1,4a-dimethylphenanthrene-2-carboxylic acid

View entire compound with spectra: 1 MS (GC)

(4aS,10aS)-3,4,4a,9,10,10a-Hexahydro-5-hydroxy-7-(2'-hydroxy-1'-methylethyl)-8-methoxy-1,4a-dimethylphenanthrene-2-carboxylic acid
SpectraBase Compound ID 2mEd3CYlmyB
InChI InChI=1S/C21H28O5/c1-11(10-22)15-9-17(23)18-14(19(15)26-4)5-6-16-12(2)13(20(24)25)7-8-21(16,18)3/h9,11,16,22-23H,5-8,10H2,1-4H3,(H,24,25)/t11?,16-,21-/m0/s1
InChIKey OLBWQSWJMYMYAR-SKOOGGLDSA-N
Mol Weight 360.45 g/mol
Molecular Formula C21H28O5
Exact Mass 360.193674 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 7JOcSpr5cj1
Name (4aS,10aS)-3,4,4a,9,10,10a-Hexahydro-5-hydroxy-7-(2'-hydroxy-1'-methylethyl)-8-methoxy-1,4a-dimethylphenanthrene-2-carboxylic acid
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Formula C21H28O5
InChI InChI=1S/C21H28O5/c1-11(10-22)15-9-17(23)18-14(19(15)26-4)5-6-16-12(2)13(20(24)25)7-8-21(16,18)3/h9,11,16,22-23H,5-8,10H2,1-4H3,(H,24,25)/t11?,16-,21-/m0/s1
InChIKey OLBWQSWJMYMYAR-SKOOGGLDSA-N
Molecular Weight 360.450 g/mol
SMILES Oc1cc(C(CO)C)c(c2CC[C@@]3([C@@](c12)(CCC(=C3C)C(=O)O)C)[H])OC
SPLASH splash10-014j-0943000000-7c763dff5de8b893f370
Source of Spectrum H-85-173-3
Synonyms (4aS,10aS)-5-hydroxy-7-(2-hydroxy-1-methylethyl)-8-methoxy-1,4a-dimethyl-3,4,4a,9,10,10a-hexahydro-2-phenanthrenecarboxylic acid 16-Hydroxytriptobenzene 3,4,4a,9,10,10a-Hexahydro-5-hydroxy-7-(2'-hydroxy-1'-methylethyl)-8-methoxy-1,4a-dimethylphenanthrene-2-carboxylic acid 5-Hydroxy-(hexahydro)-7-(2'-hydroxy-1'-methylethyl)-8-methoxy-1,4a-dimethylphenanthrene-2-carboxylic acid
Wiley ID 1525177