(10R,11R,15R)-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,7-trien-12-one

• ChemBase ID: 305512
• Molecular Formular: C22H22O7
• Molecular Mass: 398.40588
• Monoisotopic Mass: 398.13655304
• SMILES: c12c([C@H]([C@@H]3[C@@H](C1)COC3=O)c1cc(c(c(c1)OC)OC)OC)cc1c(c2)OCO1
• Canonical SMILES: COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2
• InChI: InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1
• InChIKey: ZGLXUQQMLLIKAN-SVIJTADQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10R,11R,15R)-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^3,^7.0^1^1,^1^5]hexadeca-1(9),2,7-trien-12-one
• IUPAC Traditional name: (10R,11R,15R)-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^3,^7.0^1^1,^1^5]hexadeca-1(9),2,7-trien-12-one
• Synonyms: Deoxypodophyllotoxin

Database IDs

• CAS Number: 19186-35-7

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8120527
• LogD (pH = 7.4): 2.8120527
• Log P: 2.8120527
• Molar Refractivity: 102.4883 cm^3
• Polarizability: 40.34496 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.0