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

• ChemBase ID: 186790
• Molecular Formular: C36H63NO6
• Molecular Mass: 605.88852
• Monoisotopic Mass: 605.46553874
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC1(O3)CCCCC1)C(=O)NCCCCCCCCCCCCCCCCCC)OC1(O2)CCCCC1
• Canonical SMILES: CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3
• InChI: InChI=1S/C36H63NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-37-33(38)31-29-30(41-35(40-29)24-19-17-20-25-35)32-34(39-31)43-36(42-32)26-21-18-22-27-36/h29-32,34H,2-28H2,1H3,(H,37,38)/t29-,30+,31+,32-,34-/m1/s1
• InChIKey: RARPEMFVVRDJSW-BWMDDLPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,6'R,8'S,9'R)-N-octadecyldispiro[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-octadecyldispiro[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: 164242700
• PubChem CID: 16396662

CALCULATED PROPERTIES

• Acid pKa: 14.666545
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 10.266356
• LogD (pH = 7.4): 10.266356
• Log P: 10.266356
• Molar Refractivity: 168.6841 cm^3
• Polarizability: 68.06047 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds