Molecule

(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

Chemical Information

Molecular Image

InChI	InChI=1S/C20H26O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,16,24H,5,8-9,11H2,1-4H3,(H,22,23)/t16-,19-,20-/m1/s1
SMILES	OC(=O)[C@]1(C)CCC[C@]2([C@H]1CC(=O)c1c2ccc(c1)C(O)(C)C)C
InChI Key	MXPXAZNVQUWDFH-NSISKUIASA-N
Exact Mass	330.418 g/mol

6 Related Dataset(s) ⌄

13C nuclear magnetic resonance spectroscopy (13C NMR)

1H nuclear magnetic resonance spectroscopy (1H NMR)

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

1H--1H correlation spectroscopy (1H-1H COSY)

1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY)

Metadata Information

Field	Value
NFDI4Chem Molecule ID	nfdi4chem-mol2986
Source
Alternate Name

Field	Value
No additional information available for this Dataset.

Data-Source Molecule ID	Data-Source
CHEMBL597920	chembl
31674431	surechembl
14017925	pubchem
Molport-001-740-915	molport
The data in this table is sourced from UniChem at EBI.