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

• ChemBase ID: 305020
• Molecular Formular: C20H30O3
• Molecular Mass: 318.4504
• Monoisotopic Mass: 318.21949482
• SMILES: C1C[C@@]([C@H]2[C@](C1)(c1c([C@@H](C2)O)cc(cc1)C(C)(C)O)C)(C)CO
• Canonical SMILES: OC[C@]1(C)CCC[C@]2([C@H]1C[C@@H](O)c1c2ccc(c1)C(O)(C)C)C
• InChI: InChI=1S/C20H30O3/c1-18(2,23)13-6-7-15-14(10-13)16(22)11-17-19(3,12-21)8-5-9-20(15,17)4/h6-7,10,16-17,21-23H,5,8-9,11-12H2,1-4H3/t16-,17+,19+,20-/m1/s1
• InChIKey: FTCCXIDYXDLLRK-LCLWPZTBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 337527-10-3

CALCULATED PROPERTIES

• Acid pKa: 14.146828
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7302828
• LogD (pH = 7.4): 2.7302825
• Log P: 2.7302828
• Molar Refractivity: 92.6991 cm^3
• Polarizability: 36.418106 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder