(2S)-2-{[(4aR,6R,7R,8R,8aS)-6-[2,3-bis(dodecyloxy)propoxy]-7-acetamido-2,2-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}propanoic acid

• ChemBase ID: 182784
• Molecular Formular: C41H77NO10
• Molecular Mass: 744.05078
• Monoisotopic Mass: 743.55474767
• SMILES: [C@H]1([C@H]([C@@H](O[C@H]2[C@H]1OC(OC2)(C)C)OCC(OCCCCCCCCCCCC)COCCCCCCCCCCCC)NC(=O)C)O[C@H](C(=O)O)C
• Canonical SMILES: CCCCCCCCCCCCOCC(CO[C@@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@H]1NC(=O)C)O[C@H](C(=O)O)C)(C)C)OCCCCCCCCCCCC
• InChI: InChI=1S/C41H77NO10/c1-7-9-11-13-15-17-19-21-23-25-27-46-29-34(47-28-26-24-22-20-18-16-14-12-10-8-2)30-48-40-36(42-33(4)43)38(50-32(3)39(44)45)37-35(51-40)31-49-41(5,6)52-37/h32,34-38,40H,7-31H2,1-6H3,(H,42,43)(H,44,45)/t32-,34?,35+,36+,37+,38+,40+/m0/s1
• InChIKey: JSSXXOALYWSPHD-LUDLAHDDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(4aR,6R,7R,8R,8aS)-6-[2,3-bis(dodecyloxy)propoxy]-7-acetamido-2,2-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}propanoic acid
• IUPAC Traditional name: (2S)-2-{[(4aR,6R,7R,8R,8aS)-6-[2,3-bis(dodecyloxy)propoxy]-7-acetamido-2,2-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy}propanoic acid

Database IDs

• PubChem SID: 164238694
• PubChem CID: 16395533

CALCULATED PROPERTIES

• Acid pKa: 3.595272
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 7.6416297
• LogD (pH = 7.4): 6.1968713
• Log P: 9.541563
• Molar Refractivity: 202.433 cm^3
• Polarizability: 81.38082 Å^3
• Polar Surface Area: 131.01 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: *D-isomer
• Classification: Rare Derivatives of Natural Compounds