(4aR)-5,6,10-trihydroxy-1,1,4a-trimethyl-7-(propan-2-yl)-1,2,3,4,4a,9-hexahydrophenanthren-9-one

• ChemBase ID: 305950
• Molecular Formular: C20H26O4
• Molecular Mass: 330.41804
• Monoisotopic Mass: 330.18310931
• SMILES: C1CC(C2=C(C(=O)c3c([C@]2(C1)C)c(c(c(c3)C(C)C)O)O)O)(C)C
• Canonical SMILES: OC1=C2C(C)(C)CCC[C@@]2(c2c(C1=O)cc(C(C)C)c(c2O)O)C
• InChI: InChI=1S/C20H26O4/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/h9-10,21,23-24H,6-8H2,1-5H3/t20-/m1/s1
• InChIKey: QDFALZMZLBCVCD-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR)-5,6,10-trihydroxy-1,1,4a-trimethyl-7-(propan-2-yl)-1,2,3,4,4a,9-hexahydrophenanthren-9-one
• IUPAC Traditional name: (4aR)-5,6,10-trihydroxy-7-isopropyl-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one
• Synonyms: 6-Hydroxysalvinolone; 14-Deoxycoleon U

Database IDs

• CAS Number: 88664-09-9

CALCULATED PROPERTIES

• Acid pKa: 8.162434
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.2401366
• LogD (pH = 7.4): 4.1720457
• Log P: 4.241074
• Molar Refractivity: 95.2692 cm^3
• Polarizability: 36.2086 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 97.5