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2-Phenanthrenecarboxylic acid, 3,4,4a,9,10,10a-hexahydro-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-, methyl ester, (4aS-trans)-

View entire compound with spectra: 1 NMR, and 1 MS (GC)

2-Phenanthrenecarboxylic acid, 3,4,4a,9,10,10a-hexahydro-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-, methyl ester, (4aS-trans)-
SpectraBase Compound ID 2S8ihpy6mH0
InChI InChI=1S/C21H28O3/c1-13-16(19(22)24-5)10-11-21(4)17(13)8-6-14-12-15(20(2,3)23)7-9-18(14)21/h7,9,12,17,23H,6,8,10-11H2,1-5H3/t17-,21-/m0/s1
InChIKey XYNIRRMXUOEHCW-UWJYYQICSA-N
Mol Weight 328.45 g/mol
Molecular Formula C21H28O3
Exact Mass 328.203845 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID J4JAUZfRigp
Name 2-Phenanthrenecarboxylic acid, 3,4,4a,9,10,10a-hexahydro-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-, methyl ester, (4aS-trans)-
CAS Registry Number 80114-69-8
Copyright Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H28O3
InChI InChI=1S/C21H28O3/c1-13-16(19(22)24-5)10-11-21(4)17(13)8-6-14-12-15(20(2,3)23)7-9-18(14)21/h7,9,12,17,23H,6,8,10-11H2,1-5H3/t17-,21-/m0/s1
InChIKey XYNIRRMXUOEHCW-UWJYYQICSA-N
Molecular Weight 328.452 g/mol
SMILES OC(c1ccc2[C@@]3([C@](C(C)=C(CC3)C(=O)OC)(CCc2c1)[H])C)(C)C
SPLASH splash10-07do-9468000000-36fac792df073a45b5bb
Source of Spectrum I-59-2681-0
Synonyms Methyl (4aS,10aS)-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-3,4,4a,9,10,10a-hexahydro-2-phenanthrenecarboxylate Methyl ester of 15-hydroxy-18-norabieta-3,8,11,13-tetraene-3-oic acid
Wiley ID 1326675