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

• ChemBase ID: 305109
• Molecular Formular: C20H28O3
• Molecular Mass: 316.43452
• Monoisotopic Mass: 316.20384476
• SMILES: C1C[C@@]([C@H]2[C@](C1)(c1c(C(=O)C2)cc(cc1)C(C)(C)O)C)(C)CO
• Canonical SMILES: OC[C@]1(C)CCC[C@]2([C@H]1CC(=O)c1c2ccc(c1)C(O)(C)C)C
• InChI: InChI=1S/C20H28O3/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/h6-7,10,17,21,23H,5,8-9,11-12H2,1-4H3/t17-,19-,20+/m0/s1
• InChIKey: DNAMQWAMMWRLBC-YSIASYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-one
• IUPAC Traditional name: (1R,4aS,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
• Synonyms: 15,18-Dihydroxyabieta-8,11,13-trien-7-one

Database IDs

• CAS Number: 213329-45-4

CALCULATED PROPERTIES

• Acid pKa: 14.373577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8167183
• LogD (pH = 7.4): 2.8167183
• Log P: 2.8167183
• Molar Refractivity: 91.9701 cm^3
• Polarizability: 35.93205 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder