(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-(4-methoxyphenyl)ethyl]carbamoyl}propanoate

• ChemBase ID: 213535
• Molecular Formular: C28H39NO8
• Molecular Mass: 517.61116
• Monoisotopic Mass: 517.26756721
• 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)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=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
• InChI: InChI=1S/C28H39NO8/c1-17-5-10-22-18(2)25(34-26-28(22)21(17)13-15-27(3,35-26)36-37-28)33-24(31)12-11-23(30)29-16-14-19-6-8-20(32-4)9-7-19/h6-9,17-18,21-22,25-26H,5,10-16H2,1-4H3,(H,29,30)/t17-,18-,21+,22+,25-,26-,27+,28?/m1/s1
• InChIKey: SDNHSJMXQMHTEC-HHXXNDMKSA-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-(4-methoxyphenyl)ethyl]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-(4-methoxyphenyl)ethyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164269445
• PubChem CID: 44713144

CALCULATED PROPERTIES

• Acid pKa: 15.24802
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.37645
• LogD (pH = 7.4): 4.37645
• Log P: 4.37645
• Molar Refractivity: 132.5038 cm^3
• Polarizability: 53.418545 Å^3
• Polar Surface Area: 101.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds