(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl 3-[(2,2-dimethoxyethyl)carbamoyl]propanoate

• ChemBase ID: 211469
• Molecular Formular: C23H37NO9
• Molecular Mass: 471.54118
• Monoisotopic Mass: 471.24683177
• SMILES: C123[C@@H]4O[C@H]([C@@H]([C@@H]1CC[C@H]([C@@H]3CC[C@@](O4)(OO2)C)C)C)OC(=O)CCC(=O)NCC(OC)OC
• Canonical SMILES: COC(CNC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4C2([C@H]([C@H]1C)CC[C@H]4C)OO3)OC
• InChI: InChI=1S/C23H37NO9/c1-13-6-7-16-14(2)20(29-18(26)9-8-17(25)24-12-19(27-4)28-5)30-21-23(16)15(13)10-11-22(3,31-21)32-33-23/h13-16,19-21H,6-12H2,1-5H3,(H,24,25)/t13-,14-,15+,16+,20-,21-,22+,23?/m1/s1
• InChIKey: LSOOKZNJSRIBDY-OQACWFSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl 3-[(2,2-dimethoxyethyl)carbamoyl]propanoate
• IUPAC Traditional name: (1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl 3-[(2,2-dimethoxyethyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164267379
• PubChem CID: 44713133

CALCULATED PROPERTIES

• Acid pKa: 13.571795
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.7529142
• LogD (pH = 7.4): 2.752914
• Log P: 2.7529142
• Molar Refractivity: 113.4976 cm^3
• Polarizability: 46.484234 Å^3
• Polar Surface Area: 110.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds