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6-Alpha-Hydroxydemethyl-Cryptojaponol

PubChem CID: 76326386

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Compound Synonyms 6-ALPHA-HYDROXYDEMETHYL-CRYPTOJAPONOL, CHEMBL2252749, (4aS,10R,10aS)-5,6,10-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Topological Polar Surface Area 77.8
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 514.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (4aS,10R,10aS)-5,6,10-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Prediction Hob 1.0
Xlogp 4.7
Molecular Formula C20H28O4
Prediction Swissadme 1.0
Inchi Key DLFBGJCOHIZRGA-CMKODMSKSA-N
Fcsp3 0.65
Logs -3.206
Rotatable Bond Count 1.0
Logd 1.372
Compound Name 6-Alpha-Hydroxydemethyl-Cryptojaponol
Prediction Hob Swissadme 1.0
Exact Mass 332.199
Formal Charge 0.0
Monoisotopic Mass 332.199
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 332.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -4.9874279999999995
Inchi InChI=1S/C20H28O4/c1-10(2)11-9-12-13(16(23)14(11)21)20(5)8-6-7-19(3,4)18(20)17(24)15(12)22/h9-10,17-18,21,23-24H,6-8H2,1-5H3/t17-,18-,20+/m0/s1
Smiles CC(C)C1=C(C(=C2C(=C1)C(=O)[C@@H]([C@@H]3[C@@]2(CCCC3(C)C)C)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0