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16-Hydroxytotarol

PubChem CID: 15694357

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Compound Synonyms 16-Hydroxytotarol, Totarol, 16-hydroxy-, NSC 251689, 2288-33-7, 19-hydroxy-totarol, CHEMBL478771, SCHEMBL13423507
Topological Polar Surface Area 40.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 407.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Uniprot Id Q9Y6L6, Q9NPD5
Iupac Name (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
Prediction Hob 1.0
Xlogp 5.3
Molecular Formula C20H30O2
Prediction Swissadme 0.0
Inchi Key NFEAIVZJRVEKFD-DFQSSKMNSA-N
Fcsp3 0.7
Logs -4.142
Rotatable Bond Count 2.0
Logd 3.805
Compound Name 16-Hydroxytotarol
Prediction Hob Swissadme 0.0
Exact Mass 302.225
Formal Charge 0.0
Monoisotopic Mass 302.225
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 302.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -5.130357781818182
Inchi InChI=1S/C20H30O2/c1-13(2)18-14-6-9-17-19(3,12-21)10-5-11-20(17,4)15(14)7-8-16(18)22/h7-8,13,17,21-22H,5-6,9-12H2,1-4H3/t17-,19+,20+/m0/s1
Smiles CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCC[C@]3(C)CO)C)O
Nring 3.0
Defined Bond Stereocenter Count 0.0