2-[(4bS,8aS,9S,10S)-3,9,10-trihydroxy-4b,8,8-trimethyl-1,4-dioxo-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-yl]propyl acetate

• ChemBase ID: 304568
• Molecular Formular: C22H30O7
• Molecular Mass: 406.4694
• Monoisotopic Mass: 406.1991533
• SMILES: C1CC([C@H]2[C@](C1)(C1=C([C@@H]([C@H]2O)O)C(=O)C(=C(C1=O)O)C(COC(=O)C)C)C)(C)C
• Canonical SMILES: CC(=O)OCC(C1=C(O)C(=O)C2=C(C1=O)[C@H](O)[C@H]([C@@H]1[C@]2(C)CCCC1(C)C)O)C
• InChI: InChI=1S/C22H30O7/c1-10(9-29-11(2)23)12-15(24)13-14(18(27)16(12)25)22(5)8-6-7-21(3,4)20(22)19(28)17(13)26/h10,17,19-20,25-26,28H,6-9H2,1-5H3/t10?,17-,19+,20-,22+/m0/s1
• InChIKey: LWRDWSSDMZOMRX-BGPWKCDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4bS,8aS,9S,10S)-3,9,10-trihydroxy-4b,8,8-trimethyl-1,4-dioxo-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-yl]propyl acetate
• IUPAC Traditional name: 2-[(4bS,8aS,9S,10S)-3,9,10-trihydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate
• Synonyms: Lophanthoidin E

Database IDs

• CAS Number: 120462-45-5

CALCULATED PROPERTIES

• Acid pKa: 5.8288007
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4233392
• LogD (pH = 7.4): 0.012361459
• Log P: 1.5903094
• Molar Refractivity: 106.4159 cm^3
• Polarizability: 41.42349 Å^3
• Polar Surface Area: 121.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder