(2S,4aS,10aR)-1,1,4a,7-tetramethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,6-diol

• ChemBase ID: 304714
• Molecular Formular: C18H26O2
• Molecular Mass: 274.39784
• Monoisotopic Mass: 274.19328007
• SMILES: C1[C@@H](C([C@H]2[C@](C1)(c1c(CC2)cc(c(c1)O)C)C)(C)C)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@H](C1(C)C)CCc1c2cc(O)c(c1)C)C
• InChI: InChI=1S/C18H26O2/c1-11-9-12-5-6-15-17(2,3)16(20)7-8-18(15,4)13(12)10-14(11)19/h9-10,15-16,19-20H,5-8H2,1-4H3/t15-,16-,18+/m0/s1
• InChIKey: ULORBDMEFAYHRJ-XYJFISCASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4aS,10aR)-1,1,4a,7-tetramethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,6-diol
• IUPAC Traditional name: (2S,4aS,10aR)-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
• Synonyms: 13-Methyl-8,11,13-podocarpatriene-3,12-diol

Database IDs

• CAS Number: 769140-74-1

CALCULATED PROPERTIES

• Acid pKa: 10.675411
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.2911053
• LogD (pH = 7.4): 4.290879
• Log P: 4.291108
• Molar Refractivity: 82.0736 cm^3
• Polarizability: 31.963839 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder