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

• ChemBase ID: 190204
• Molecular Formular: C29H41NO7
• Molecular Mass: 515.63834
• Monoisotopic Mass: 515.28830266
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC1(O3)CCCCC1)C(=O)Nc1ccc(cc1)OCCC(C)C)OC1(O2)CCCCC1
• Canonical SMILES: CC(CCOc1ccc(cc1)NC(=O)[C@H]1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3)C
• InChI: InChI=1S/C29H41NO7/c1-19(2)13-18-32-21-11-9-20(10-12-21)30-26(31)24-22-23(35-28(34-22)14-5-3-6-15-28)25-27(33-24)37-29(36-25)16-7-4-8-17-29/h9-12,19,22-25,27H,3-8,13-18H2,1-2H3,(H,30,31)/t22-,23+,24+,25-,27-/m1/s1
• InChIKey: DHAMEEYNAJMHET-SRFJDDQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,6'R,8'S,9'R)-N-[4-(3-methylbutoxy)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-[4-(3-methylbutoxy)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: 164246114
• PubChem CID: 16397455

CALCULATED PROPERTIES

• Acid pKa: 11.5083065
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 6.189311
• LogD (pH = 7.4): 6.1892776
• Log P: 6.1893115
• Molar Refractivity: 136.8403 cm^3
• Polarizability: 54.41488 Å^3
• Polar Surface Area: 84.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds