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

• ChemBase ID: 304440
• Molecular Formular: C20H28O4
• Molecular Mass: 332.43392
• Monoisotopic Mass: 332.19875938
• SMILES: C1CC([C@H]2[C@](C1)(C1=C([C@@H](C2)O)C(=O)C(=C(C1=O)O)C(C)C)C)(C)C
• Canonical SMILES: O[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=O)C(=C(C2=O)O)C(C)C)C
• InChI: InChI=1S/C20H28O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10-12,21,23H,6-9H2,1-5H3/t11-,12+,20+/m1/s1
• InChIKey: YVSUCPNWDPTGKM-JGRMJRGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4bS,8aS,10R)-3,10-dihydroxy-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: (4bS,8aS,10R)-3,10-dihydroxy-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
• Synonyms: 7-Hydroxyroyleanone; Horminone

Database IDs

• CAS Number: 21887-01-4

CALCULATED PROPERTIES

• Acid pKa: 6.094117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4063811
• LogD (pH = 7.4): 2.1806042
• Log P: 3.5048587
• Molar Refractivity: 94.1282 cm^3
• Polarizability: 36.284588 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 90.0