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

• ChemBase ID: 304419
• Molecular Formular: C20H34O4
• Molecular Mass: 338.48156
• Monoisotopic Mass: 338.24570957
• SMILES: C1[C@H](C([C@@H]2[C@@](C1)([C@H]1C(=C[C@](CC1)([C@H](CO)O)C)[C@H](C2)O)C)(C)C)O
• Canonical SMILES: OC[C@@H]([C@@]1(C)CC[C@@H]2C(=C1)[C@@H](O)C[C@H]1[C@@]2(C)CC[C@H](C1(C)C)O)O
• InChI: InChI=1S/C20H34O4/c1-18(2)15-9-14(22)12-10-19(3,17(24)11-21)7-5-13(12)20(15,4)8-6-16(18)23/h10,13-17,21-24H,5-9,11H2,1-4H3/t13-,14+,15-,16-,17+,19+,20+/m1/s1
• InChIKey: BIPACBIPISLDRK-IFWNTPBBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1188281-99-3

CALCULATED PROPERTIES

• Acid pKa: 13.827746
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.3621829
• LogD (pH = 7.4): 1.3621829
• Log P: 1.3621831
• Molar Refractivity: 94.7407 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: Powder