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

• ChemBase ID: 190520
• 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)OCCCCC)OC1(O2)CCCCC1
• Canonical SMILES: CCCCCOc1ccc(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/C29H41NO7/c1-2-3-10-19-32-21-13-11-20(12-14-21)30-26(31)24-22-23(35-28(34-22)15-6-4-7-16-28)25-27(33-24)37-29(36-25)17-8-5-9-18-29/h11-14,22-25,27H,2-10,15-19H2,1H3,(H,30,31)/t22-,23+,24+,25-,27-/m0/s1
• InChIKey: MLYPKZFSRQPHJJ-MNAZRCARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2'S,6'S,8'R,9'S)-N-[4-(pentyloxy)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'R,2'S,6'S,8'R,9'S)-N-[4-(pentyloxy)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: 164246430
• PubChem CID: 16397545

CALCULATED PROPERTIES

• Acid pKa: 11.5083065
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 6.3468604
• LogD (pH = 7.4): 6.346827
• Log P: 6.346861
• Molar Refractivity: 136.8927 cm^3
• Polarizability: 54.41488 Å^3
• Polar Surface Area: 84.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds