(9S,10S)-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-9-ol

• ChemBase ID: 304326
• Molecular Formular: C23H28O7
• Molecular Mass: 416.46422
• Monoisotopic Mass: 416.18350324
• SMILES: c12c(c3c(cc1OCO2)C[C@@H]([C@@](Cc1c3c(c(c(c1)OC)OC)OC)(C)O)C)OC
• Canonical SMILES: COc1cc2C[C@](C)(O)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1
• InChI: InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m0/s1
• InChIKey: ZWRRJEICIPUPHZ-MYODQAERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S,10S)-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-9-ol
• IUPAC Traditional name: (9S,10S)-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-9-ol
• Synonyms: Gomisin A

Database IDs

• CAS Number: 58546-54-6

CALCULATED PROPERTIES

• Acid pKa: 14.639556
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.3241048
• LogD (pH = 7.4): 3.3241048
• Log P: 3.3241048
• Molar Refractivity: 111.0754 cm^3
• Polarizability: 44.602787 Å^3
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder