(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-ol

• ChemBase ID: 304327
• Molecular Formular: C23H28O7
• Molecular Mass: 416.46422
• Monoisotopic Mass: 416.18350324
• SMILES: c1(c(c2c(cc1OC)C[C@@H]([C@@H]([C@H](c1c2c(c2c(c1)OCO2)OC)O)C)C)OC)OC
• Canonical SMILES: COc1cc2C[C@H](C)[C@H](C)[C@H](c3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1)O
• InChI: InChI=1S/C23H28O7/c1-11-7-13-8-15(25-3)20(26-4)22(27-5)17(13)18-14(19(24)12(11)2)9-16-21(23(18)28-6)30-10-29-16/h8-9,11-12,19,24H,7,10H2,1-6H3/t11-,12-,19+/m0/s1
• InChIKey: YVMJUSKDPJGDHW-SYTFOFBDSA-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-ol
• 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-ol
• Synonyms: Isogomisin O

Database IDs

• CAS Number: 83916-76-1

CALCULATED PROPERTIES

• Acid pKa: 14.234218
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.4864547
• LogD (pH = 7.4): 3.4864545
• Log P: 3.4864547
• Molar Refractivity: 110.8318 cm^3
• Polarizability: 44.676315 Å^3
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder