(1'S,2'R,6'R,8'S,9'R)-N-[2-(2-methylpropoxy)phenyl]dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.02,6]dodecane-11',1''-cyclohexane]-8'-carboxamide

• ChemBase ID: 190217
• Molecular Formular: C28H39NO7
• Molecular Mass: 501.61176
• Monoisotopic Mass: 501.27265259
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC1(O3)CCCCC1)C(=O)Nc1c(OCC(C)C)cccc1)OC1(O2)CCCCC1
• Canonical SMILES: CC(COc1ccccc1NC(=O)[C@H]1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3)C
• InChI: InChI=1S/C28H39NO7/c1-18(2)17-31-20-12-6-5-11-19(20)29-25(30)23-21-22(34-27(33-21)13-7-3-8-14-27)24-26(32-23)36-28(35-24)15-9-4-10-16-28/h5-6,11-12,18,21-24,26H,3-4,7-10,13-17H2,1-2H3,(H,29,30)/t21-,22+,23+,24-,26-/m1/s1
• InChIKey: KAYVBPVBAUIMSN-IUSCBXDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,6'R,8'S,9'R)-N-[2-(2-methylpropoxy)phenyl]dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]-8'-carboxamide
• IUPAC Traditional name: (1'S,2'R,6'R,8'S,9'R)-N-[2-(2-methylpropoxy)phenyl]dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]-8'-carboxamide

Database IDs

• PubChem SID: 164246127
• PubChem CID: 16397461

CALCULATED PROPERTIES

• Acid pKa: 11.190815
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.8226957
• LogD (pH = 7.4): 5.822628
• Log P: 5.822696
• Molar Refractivity: 132.1623 cm^3
• Polarizability: 52.58181 Å^3
• Polar Surface Area: 84.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds