2-[(1S,13S)-16,17-dimethoxy-12-oxo-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-6-yl]prop-2-en-1-yl acetate

• ChemBase ID: 188530
• Molecular Formular: C25H24O8
• Molecular Mass: 452.45326
• Monoisotopic Mass: 452.14711773
• SMILES: c12c(C(=O)[C@H]3c4c(OC[C@H]3O2)cc(c(c4)OC)OC)ccc2c1CC(O2)C(=C)COC(=O)C
• Canonical SMILES: COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)COC(=O)C
• InChI: InChI=1S/C25H24O8/c1-12(10-30-13(2)26)18-8-16-17(32-18)6-5-14-24(27)23-15-7-20(28-3)21(29-4)9-19(15)31-11-22(23)33-25(14)16/h5-7,9,18,22-23H,1,8,10-11H2,2-4H3/t18?,22-,23+/m1/s1
• InChIKey: PFNURIKAZGDCKX-ZPUYXXQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,13S)-16,17-dimethoxy-12-oxo-2,7,20-trioxapentacyclo[11.8.0.0^3,^1^1.0^4,^8.0^1^4,^1^9]henicosa-3(11),4(8),9,14,16,18-hexaen-6-yl]prop-2-en-1-yl acetate
• IUPAC Traditional name: 2-[(1S,13S)-16,17-dimethoxy-12-oxo-2,7,20-trioxapentacyclo[11.8.0.0^3,^1^1.0^4,^8.0^1^4,^1^9]henicosa-3(11),4(8),9,14,16,18-hexaen-6-yl]prop-2-en-1-yl acetate

Database IDs

• PubChem SID: 164244440
• PubChem CID: 16397121

CALCULATED PROPERTIES

• Acid pKa: 11.803243
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.480532
• LogD (pH = 7.4): 2.480515
• Log P: 2.4805322
• Molar Refractivity: 116.6385 cm^3
• Polarizability: 45.618076 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Genuine Natural Compounds