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1,2,3,4,4A,4B,5,6,7,8,10,10A-Dodecahydro-1-hydroxy-4-oxo-4A-phenanthrenecarboxylic acid, methyl ester, acetate

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 Raman

1,2,3,4,4A,4B,5,6,7,8,10,10A-Dodecahydro-1-hydroxy-4-oxo-4A-phenanthrenecarboxylic acid, methyl ester, acetate
SpectraBase Compound ID 2pY3p9BMlhl
InChI InChI=1S/C18H24O5/c1-11(19)23-15-9-10-16(20)18(17(21)22-2)13-6-4-3-5-12(13)7-8-14(15)18/h7,13-15H,3-6,8-10H2,1-2H3/t13-,14-,15-,18+/m1/s1 InChI=1S/C18H24O5/c1-11(19)23-15-9-10-16(20)18(17(21)22-2)13-6-4-3-5-12(13)7-8-14(15)18/h7,13-15H,3-6,8-10H2,1-2H3/t13-,14-,15-,18+/m0/s1
InChIKey VWISSYHHPHPKJL-ADAWSYLGSA-N
Mol Weight 320.39 g/mol
Molecular Formula C18H24O5
Exact Mass 320.162374 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID 3QDHHNVfniA
Name 1,2,3,4,4A,4B,5,6,7,8,10,10A-Dodecahydro-1-hydroxy-4-oxo-4A-phenanthrenecarboxylic acid, methyl ester, acetate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 320.162373868 u
Formula C18H24O5
InChI InChI=1S/C18H24O5/c1-11(19)23-15-9-10-16(20)18(17(21)22-2)13-6-4-3-5-12(13)7-8-14(15)18/h7,13-15H,3-6,8-10H2,1-2H3/t13-,14-,15-,18+/m1/s1
InChIKey VWISSYHHPHPKJL-ADAWSYLGSA-N
Molecular Weight 320.385 g/mol
SMILES C12=CC[C@@]3([C@](OC(C)=O)(CCC([C@@]3([C@@]1(CCCC2)[H])C(=O)OC)=O)[H])[H]
Spectrum/Structure Validation Score (Raman) 0.945085