(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-ol

• ChemBase ID: 305073
• Molecular Formular: C19H28O2
• Molecular Mass: 288.42442
• Monoisotopic Mass: 288.20893014
• SMILES: C1C[C@@]([C@H]2[C@](C1)(c1c(CC2)cc(cc1)C(C)(C)O)C)(C)O
• Canonical SMILES: C[C@@]1(O)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(O)(C)C)C
• InChI: InChI=1S/C19H28O2/c1-17(2,20)14-7-8-15-13(12-14)6-9-16-18(15,3)10-5-11-19(16,4)21/h7-8,12,16,20-21H,5-6,9-11H2,1-4H3/t16-,18-,19-/m1/s1
• InChIKey: NYEXXEJYGVAGEE-BHIYHBOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-ol
• IUPAC Traditional name: (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol
• Synonyms: 18-Norabieta-8,11,13-triene-4,15-diol

Database IDs

• CAS Number: 203455-81-6

CALCULATED PROPERTIES

• Acid pKa: 14.392063
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6266105
• LogD (pH = 7.4): 3.6266105
• Log P: 3.6266105
• Molar Refractivity: 86.6159 cm^3
• Polarizability: 33.895176 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder