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15-norlabda-8(20),12E-diene-14-carboxaldehyde-19-oic acid

PubChem CID: 44592589

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Compound Synonyms CHEBI:69972, 15-norlabda-8(20),12E-diene-14-carboxaldehyde-19-oic acid, CHEMBL497937, Q27138317
Topological Polar Surface Area 54.4
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 519.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-4-oxobut-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Prediction Hob 1.0
Xlogp 3.9
Molecular Formula C19H28O3
Prediction Swissadme 1.0
Inchi Key NBGCWDAYASHSEK-WCBDFPTQSA-N
Fcsp3 0.6842105263157895
Logs -3.823
Rotatable Bond Count 4.0
Logd 3.16
Compound Name 15-norlabda-8(20),12E-diene-14-carboxaldehyde-19-oic acid
Prediction Hob Swissadme 1.0
Exact Mass 304.204
Formal Charge 0.0
Monoisotopic Mass 304.204
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 304.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Esol -3.9393659999999997
Inchi InChI=1S/C19H28O3/c1-13(12-20)6-8-15-14(2)7-9-16-18(15,3)10-5-11-19(16,4)17(21)22/h6,12,15-16H,2,5,7-11H2,1,3-4H3,(H,21,22)/b13-6+/t15-,16+,18+,19-/m0/s1
Smiles C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)/C=O
Nring 2.0
Defined Bond Stereocenter Count 1.0