(4aR)-6,7,10-trihydroxy-1,1,4a-trimethyl-1,2,3,4,4a,9-hexahydrophenanthren-9-one

• ChemBase ID: 304975
• Molecular Formular: C17H20O4
• Molecular Mass: 288.3383
• Monoisotopic Mass: 288.13615912
• SMILES: C1CC(C2=C(C(=O)c3c([C@]2(C1)C)cc(c(c3)O)O)O)(C)C
• Canonical SMILES: OC1=C2C(C)(C)CCC[C@@]2(c2c(C1=O)cc(O)c(c2)O)C
• InChI: InChI=1S/C17H20O4/c1-16(2)5-4-6-17(3)10-8-12(19)11(18)7-9(10)13(20)14(21)15(16)17/h7-8,18-19,21H,4-6H2,1-3H3/t17-/m1/s1
• InChIKey: MLGLJFWISHCOAE-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR)-6,7,10-trihydroxy-1,1,4a-trimethyl-1,2,3,4,4a,9-hexahydrophenanthren-9-one
• IUPAC Traditional name: (4aR)-6,7,10-trihydroxy-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one
• Synonyms: 6,12,13-Trihydroxy-5,8,11,13- podocarpatetraen-7-one; Celaphanol A

Database IDs

• CAS Number: 244204-40-8

CALCULATED PROPERTIES

• Acid pKa: 7.7214556
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9934835
• LogD (pH = 7.4): 2.8271964
• Log P: 2.996065
• Molar Refractivity: 81.0784 cm^3
• Polarizability: 30.767607 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder