(10S,11R,15R,16R)-14-oxo-16-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,7-trien-10-yl acetate

• ChemBase ID: 305500
• Molecular Formular: C24H24O9
• Molecular Mass: 456.44196
• Monoisotopic Mass: 456.14203235
• SMILES: c12c([C@H]([C@@H]3[C@@H]([C@@H]1OC(=O)C)COC3=O)c1cc(c(c(c1)OC)OC)OC)cc1c(c2)OCO1
• Canonical SMILES: COc1c(OC)cc(cc1OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)OC(=O)C
• InChI: InChI=1S/C24H24O9/c1-11(25)33-22-14-8-17-16(31-10-32-17)7-13(14)20(21-15(22)9-30-24(21)26)12-5-18(27-2)23(29-4)19(6-12)28-3/h5-8,15,20-22H,9-10H2,1-4H3/t15-,20+,21-,22+/m0/s1
• InChIKey: SASVNKPCTLROPQ-QWIYEXKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S,11R,15R,16R)-14-oxo-16-(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-10-yl acetate
• IUPAC Traditional name: (10S,11R,15R,16R)-14-oxo-16-(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-10-yl acetate
• Synonyms: Epipodophyllotoxin acetate; Acetylepipodophyllotoxin

Database IDs

• CAS Number: 1180-35-4

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.0639236
• LogD (pH = 7.4): 2.0639236
• Log P: 2.0639236
• Molar Refractivity: 113.0565 cm^3
• Polarizability: 44.852806 Å^3
• Polar Surface Area: 98.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5