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

• ChemBase ID: 189946
• Molecular Formular: C31H45NO7
• Molecular Mass: 543.6915
• Monoisotopic Mass: 543.31960279
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC1(O3)CCCCC1)C(=O)Nc1ccc(cc1)OCCCCCCC)OC1(O2)CCCCC1
• Canonical SMILES: CCCCCCCOc1ccc(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/C31H45NO7/c1-2-3-4-5-12-21-34-23-15-13-22(14-16-23)32-28(33)26-24-25(37-30(36-24)17-8-6-9-18-30)27-29(35-26)39-31(38-27)19-10-7-11-20-31/h13-16,24-27,29H,2-12,17-21H2,1H3,(H,32,33)/t24-,25+,26+,27-,29-/m1/s1
• InChIKey: RLUWEDUUYKGLSD-YDDKNALCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,6'R,8'S,9'R)-N-[4-(heptyloxy)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-(heptyloxy)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: 164245856
• PubChem CID: 16397394

CALCULATED PROPERTIES

• Acid pKa: 11.5083065
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 7.2359977
• LogD (pH = 7.4): 7.2359643
• Log P: 7.235998
• Molar Refractivity: 146.0947 cm^3
• Polarizability: 58.087025 Å^3
• Polar Surface Area: 84.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds