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

• ChemBase ID: 190431
• 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)Nc1ccc(cc1)OCCCC)OC1(O2)CCCCC1
• Canonical SMILES: CCCCOc1ccc(cc1)NC(=O)[C@H]1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3
• InChI: InChI=1S/C28H39NO7/c1-2-3-18-31-20-12-10-19(11-13-20)29-25(30)23-21-22(34-27(33-21)14-6-4-7-15-27)24-26(32-23)36-28(35-24)16-8-5-9-17-28/h10-13,21-24,26H,2-9,14-18H2,1H3,(H,29,30)/t21-,22+,23+,24-,26-/m1/s1
• InChIKey: PRNWCHKVNFXNGL-IUSCBXDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,6'R,8'S,9'R)-N-(4-butoxyphenyl)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-butoxyphenyl)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: 164246341
• PubChem CID: 16397525

CALCULATED PROPERTIES

• Acid pKa: 11.5083065
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.902292
• LogD (pH = 7.4): 5.9022584
• Log P: 5.9022923
• Molar Refractivity: 132.2917 cm^3
• Polarizability: 52.57978 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