(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[(1-pentyl-1H-1,3-benzodiazol-2-yl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

• ChemBase ID: 193618
• Molecular Formular: C25H35N3O6
• Molecular Mass: 473.5619
• Monoisotopic Mass: 473.25258586
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCc1nc3c(n1CCCCC)cccc3)OC(O2)(C)C
• Canonical SMILES: CCCCCn1c(CNC(=O)[C@H]2O[C@@H]3OC(O[C@@H]3[C@@H]3[C@H]2OC(O3)(C)C)(C)C)nc2c1cccc2
• InChI: InChI=1S/C25H35N3O6/c1-6-7-10-13-28-16-12-9-8-11-15(16)27-17(28)14-26-22(29)20-18-19(32-24(2,3)31-18)21-23(30-20)34-25(4,5)33-21/h8-9,11-12,18-21,23H,6-7,10,13-14H2,1-5H3,(H,26,29)/t18-,19+,20+,21-,23-/m1/s1
• InChIKey: XPBUROMIJTVLJO-DLBZZEGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[(1-pentyl-1H-1,3-benzodiazol-2-yl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carboxamide
• IUPAC Traditional name: (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[(1-pentyl-1,3-benzodiazol-2-yl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carboxamide

Database IDs

• PubChem SID: 164249528
• PubChem CID: 16398147

CALCULATED PROPERTIES

• Acid pKa: 12.834317
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.1961658
• LogD (pH = 7.4): 3.2841024
• Log P: 3.2853594
• Molar Refractivity: 123.1451 cm^3
• Polarizability: 50.217045 Å^3
• Polar Surface Area: 93.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds