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

• ChemBase ID: 304442
• Molecular Formular: C20H34O4
• Molecular Mass: 338.48156
• Monoisotopic Mass: 338.24570957
• SMILES: C1[C@H](C([C@@H]2[C@@](C1)([C@]1(C(=C[C@](CC1)([C@H](CO)O)C)CC2)O)C)(C)C)O
• Canonical SMILES: OC[C@@H]([C@@]1(C)CC[C@@]2(C(=C1)CC[C@H]1[C@@]2(C)CC[C@H](C1(C)C)O)O)O
• InChI: InChI=1S/C20H34O4/c1-17(2)14-6-5-13-11-18(3,16(23)12-21)9-10-20(13,24)19(14,4)8-7-15(17)22/h11,14-16,21-24H,5-10,12H2,1-4H3/t14-,15-,16+,18+,19-,20+/m1/s1
• InChIKey: PHRLIXFEBORQQV-OWJTWYAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4aR,4bS,7S,10aR)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-2,4b-diol
• IUPAC Traditional name: 9-β-hydroxydarutigenol
• Synonyms: 9-Hydroxydarutigenol

Database IDs

• CAS Number: 1188282-00-9

CALCULATED PROPERTIES

• Acid pKa: 13.827635
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.5896009
• LogD (pH = 7.4): 1.5896016
• Log P: 1.5896019
• Molar Refractivity: 94.5993 cm^3
• Polarizability: 37.618214 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil