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12-Hydroxy-6,7-secoabieta-8,11,13-trien-6,7-dial

PubChem CID: 15404650

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Compound Synonyms CHEMBL226185, SCHEMBL17388698, 12-hydroxy-6,7-secoabieta-8,11,13-trien-6,7-dial
Topological Polar Surface Area 54.4
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 442.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P11511
Iupac Name 2-[(1S,2S)-2-formyl-1,3,3-trimethylcyclohexyl]-4-hydroxy-5-propan-2-ylbenzaldehyde
Prediction Hob 1.0
Xlogp 4.8
Molecular Formula C20H28O3
Prediction Swissadme 1.0
Inchi Key WFKAJHXRTWDPAT-AZUAARDMSA-N
Fcsp3 0.6
Logs -3.927
Rotatable Bond Count 4.0
Logd 3.71
Compound Name 12-Hydroxy-6,7-secoabieta-8,11,13-trien-6,7-dial
Prediction Hob Swissadme 1.0
Exact Mass 316.204
Formal Charge 0.0
Monoisotopic Mass 316.204
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 316.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -4.7612776782608695
Inchi InChI=1S/C20H28O3/c1-13(2)15-9-14(11-21)16(10-17(15)23)20(5)8-6-7-19(3,4)18(20)12-22/h9-13,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1
Smiles CC(C)C1=C(C=C(C(=C1)C=O)[C@]2(CCCC([C@@H]2C=O)(C)C)C)O
Nring 2.0
Defined Bond Stereocenter Count 0.0