4-methyl-2-(3-methyl-2-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]formamido}butanamido)pentanoic acid

• ChemBase ID: 193673
• Molecular Formular: C23H38N2O9
• Molecular Mass: 486.55582
• Monoisotopic Mass: 486.25773081
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)C(C)C)OC(O2)(C)C
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)C(C(C)C)NC(=O)[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C)C
• InChI: InChI=1S/C23H38N2O9/c1-10(2)9-12(20(28)29)24-18(26)13(11(3)4)25-19(27)16-14-15(32-22(5,6)31-14)17-21(30-16)34-23(7,8)33-17/h10-17,21H,9H2,1-8H3,(H,24,26)(H,25,27)(H,28,29)/t12?,13?,14-,15+,16+,17-,21-/m1/s1
• InChIKey: ZZHGKGQIPZGFLE-MHUIHLGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(3-methyl-2-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]formamido}butanamido)pentanoic acid
• IUPAC Traditional name: 4-methyl-2-(3-methyl-2-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]formamido}butanamido)pentanoic acid

Database IDs

• PubChem SID: 164249583
• PubChem CID: 16398160

CALCULATED PROPERTIES

• Acid pKa: 3.7422974
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 0.10321168
• LogD (pH = 7.4): -1.4267887
• Log P: 1.8611519
• Molar Refractivity: 117.4688 cm^3
• Polarizability: 47.50923 Å^3
• Polar Surface Area: 141.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds