(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-en-1-yl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate

• ChemBase ID: 305848
• Molecular Formular: C25H36O5
• Molecular Mass: 416.55034
• Monoisotopic Mass: 416.25627425
• SMILES: [C@@H]1([C@@H]([C@@](CC=C(C1=O)CO)(C)CCC=C(C)C)/C=C/OC(=O)C=C(C)C)CC(=O)C
• Canonical SMILES: OCC1=CC[C@]([C@H]([C@@H](C1=O)CC(=O)C)/C=C/OC(=O)C=C(C)C)(C)CCC=C(C)C
• InChI: InChI=1S/C25H36O5/c1-17(2)8-7-11-25(6)12-9-20(16-26)24(29)21(15-19(5)27)22(25)10-13-30-23(28)14-18(3)4/h8-10,13-14,21-22,26H,7,11-12,15-16H2,1-6H3/b13-10+/t21-,22-,25-/m0/s1
• InChIKey: FUJYXGPHSQJMJL-QQFOBNRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-en-1-yl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate
• IUPAC Traditional name: (E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-en-1-yl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate
• Synonyms: Vibsanin C

Database IDs

• CAS Number: 74690-89-4

CALCULATED PROPERTIES

• Acid pKa: 14.96663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.656721
• LogD (pH = 7.4): 4.656721
• Log P: 4.656721
• Molar Refractivity: 122.2179 cm^3
• Polarizability: 46.607643 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil