1-[(2R,4aR,4bS,8aR,10aR)-8a-hydroxy-2,4a,8,8-tetramethyl-tetradecahydrophenanthren-2-yl]ethane-1,2-diol

• ChemBase ID: 305550
• Molecular Formular: C20H36O3
• Molecular Mass: 324.49804
• Monoisotopic Mass: 324.26644501
• SMILES: C1CC([C@@]2([C@@H](C1)[C@]1([C@H](CC2)C[C@@](CC1)(C(CO)O)C)C)O)(C)C
• Canonical SMILES: OCC([C@]1(C)CC[C@@]2([C@@H](C1)CC[C@]1([C@H]2CCCC1(C)C)O)C)O
• InChI: InChI=1S/C20H36O3/c1-17(2)8-5-6-15-19(4)11-10-18(3,16(22)13-21)12-14(19)7-9-20(15,17)23/h14-16,21-23H,5-13H2,1-4H3/t14-,15+,16?,18-,19-,20-/m1/s1
• InChIKey: OBDGLMHTEAXTDJ-MOTXFUKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,4aR,4bS,8aR,10aR)-8a-hydroxy-2,4a,8,8-tetramethyl-tetradecahydrophenanthren-2-yl]ethane-1,2-diol
• IUPAC Traditional name: 1-[(2R,4aR,4bS,8aR,10aR)-8a-hydroxy-2,4a,8,8-tetramethyl-decahydrophenanthren-2-yl]ethane-1,2-diol
• Synonyms: 5,15,16-Rosanetriol; Erythroxytriol P

Database IDs

• CAS Number: 7121-99-5

CALCULATED PROPERTIES

• Acid pKa: 13.874699
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.148037
• LogD (pH = 7.4): 3.1480384
• Log P: 3.1480386
• Molar Refractivity: 92.3108 cm^3
• Polarizability: 37.235386 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder