Molecule

(1R,4aS,9S,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

Chemical Information

Molecular Image

InChI	InChI=1S/C20H28O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,16-17,21H,5,8-9,11H2,1-4H3,(H,22,23)/t16-,17+,19+,20+/m0/s1
SMILES	OC(=O)[C@]1(C)CCC[C@]2([C@H]1C[C@H](O)c1c2ccc(c1)C(C)C)C
InChI Key	GPFVBJYXFRIOFB-ONCXSQPRSA-N
Exact Mass	316.435 g/mol

7 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)

nuclear magnetic resonance spectroscopy (NMR)

Metadata Information

Field	Value
NFDI4Chem Molecule ID	nfdi4chem-mol5364
Source
Alternate Name

Field	Value
No additional information available for this Dataset.

Data-Source Molecule ID	Data-Source
CHEMBL604787	chembl
13923391	surechembl
13370052	pubchem
The data in this table is sourced from UniChem at EBI.