(2S,4S,4aR,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-2,4-diol

• ChemBase ID: 305636
• Molecular Formular: C20H32O2
• Molecular Mass: 304.46688
• Monoisotopic Mass: 304.24023026
• SMILES: C1[C@@H](C([C@H]2[C@]([C@H]1O)([C@@H]1C(=C[C@](CC1)(C=C)C)CC2)C)(C)C)O
• Canonical SMILES: C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)[C@@H](O)C[C@@H](C1(C)C)O
• InChI: InChI=1S/C20H32O2/c1-6-19(4)10-9-14-13(12-19)7-8-15-18(2,3)16(21)11-17(22)20(14,15)5/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15-,16-,17-,19-,20+/m0/s1
• InChIKey: KTPSSOOYDGWRBD-BUJXUYPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,4aR,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-2,4-diol
• IUPAC Traditional name: (2S,4S,4aR,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4-diol
• Synonyms: 8(14),15-Isopimaradiene-1,3-diol; BBP02196

CALCULATED PROPERTIES

• Acid pKa: 14.311231
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.341076
• LogD (pH = 7.4): 3.341076
• Log P: 3.341076
• Molar Refractivity: 91.605 cm^3
• Polarizability: 36.14746 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder