(9S,10S,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),3,5,13,18-hexaen-11-yl (2Z)-2-methylbut-2-enoate

• ChemBase ID: 304152
• Molecular Formular: C28H34O8
• Molecular Mass: 498.56476
• Monoisotopic Mass: 498.22536805
• SMILES: c1(c(c2c(cc1OC)C[C@@H]([C@@H]([C@H](c1c2c(c2c(c1)OCO2)OC)OC(=O)/C(=C\C)/C)C)C)OC)OC
• Canonical SMILES: C/C=C(\C(=O)O[C@@H]1[C@@H](C)[C@@H](C)Cc2c(c3c1cc1OCOc1c3OC)c(OC)c(c(c2)OC)OC)/C
• InChI: InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-19(30-5)24(31-6)26(32-7)21(17)22-18(23)12-20-25(27(22)33-8)35-13-34-20/h9,11-12,15-16,23H,10,13H2,1-8H3/b14-9-/t15-,16-,23+/m0/s1
• InChIKey: PZUDCPSZWPLXKT-XXDSNBTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S,10S,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^2,^7.0^1^4,^1^8]nonadeca-1(12),2(7),3,5,13,18-hexaen-11-yl (2Z)-2-methylbut-2-enoate
• IUPAC Traditional name: (9S,10S,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^2,^7.0^1^4,^1^8]nonadeca-1(12),2(7),3,5,13,18-hexaen-11-yl (2Z)-2-methylbut-2-enoate
• Synonyms: Angeloylisogomisin O

Database IDs

• CAS Number: 83864-70-4

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.699392
• LogD (pH = 7.4): 5.699392
• Log P: 5.699392
• Molar Refractivity: 134.6616 cm^3
• Polarizability: 53.787415 Å^3
• Polar Surface Area: 81.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Cryst.