(4bS,8aS)-3-hydroxy-4b,8,8-trimethyl-2-(propan-2-yl)-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4-dione

• ChemBase ID: 306023
• Molecular Formular: C20H28O3
• Molecular Mass: 316.43452
• Monoisotopic Mass: 316.20384476
• SMILES: C1CC([C@H]2[C@](C1)(C1=C(CC2)C(=O)C(=C(C1=O)O)C(C)C)C)(C)C
• Canonical SMILES: O=C1C(=C(C(C)C)C(=O)C2=C1[C@@]1(C)CCCC([C@@H]1CC2)(C)C)O
• InChI: InChI=1S/C20H28O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h11,13,22H,6-10H2,1-5H3/t13-,20-/m0/s1
• InChIKey: KZAPVZIQILABNM-RBZFPXEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4bS,8aS)-3-hydroxy-4b,8,8-trimethyl-2-(propan-2-yl)-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4-dione
• IUPAC Traditional name: royleanone
• Synonyms: Royleanone

Database IDs

• CAS Number: 6812-87-9

CALCULATED PROPERTIES

• Acid pKa: 6.2721443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6678815
• LogD (pH = 7.4): 3.5783277
• Log P: 4.7356696
• Molar Refractivity: 92.6127 cm^3
• Polarizability: 35.65928 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 95.0