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

• ChemBase ID: 304569
• Molecular Formular: C24H34O7
• Molecular Mass: 434.52256
• Monoisotopic Mass: 434.23045343
• SMILES: C1CC([C@H]2[C@](C1)(C1=C([C@@H]([C@H]2O)OCC)C(=O)C(=C(C1=O)O)C(COC(=O)C)C)C)(C)C
• Canonical SMILES: CCO[C@H]1C2=C(C(=O)C(=C(C2=O)C(COC(=O)C)C)O)[C@@]2([C@@H]([C@@H]1O)C(C)(C)CCC2)C
• InChI: InChI=1S/C24H34O7/c1-7-30-21-15-16(24(6)10-8-9-23(4,5)22(24)20(21)29)19(28)18(27)14(17(15)26)12(2)11-31-13(3)25/h12,20-22,27,29H,7-11H2,1-6H3/t12?,20-,21+,22+,24-/m1/s1
• InChIKey: LOWYEKXVYIFGTR-RTPBUUFMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 120462-46-6

CALCULATED PROPERTIES

• Acid pKa: 5.890857
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4421325
• LogD (pH = 7.4): 1.0719823
• Log P: 2.5902438
• Molar Refractivity: 115.9157 cm^3
• Polarizability: 45.158195 Å^3
• Polar Surface Area: 110.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder