(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-hydroxyphenyl)ethyl]carbamoyl}propanoate

• ChemBase ID: 215533
• Molecular Formular: C27H37NO8
• Molecular Mass: 503.58458
• Monoisotopic Mass: 503.25191715
• 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)O
• Canonical SMILES: O=C(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)NCCc1ccc(cc1)O
• InChI: InChI=1S/C27H37NO8/c1-16-4-9-21-17(2)24(33-25-27(21)20(16)12-14-26(3,34-25)35-36-27)32-23(31)11-10-22(30)28-15-13-18-5-7-19(29)8-6-18/h5-8,16-17,20-21,24-25,29H,4,9-15H2,1-3H3,(H,28,30)/t16-,17-,20+,21+,24-,25-,26+,27?/m1/s1
• InChIKey: RSRXOIRJTNGRJS-HVRKSRNYSA-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-hydroxyphenyl)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-hydroxyphenyl)ethyl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164271443
• PubChem CID: 44713156

CALCULATED PROPERTIES

• Acid pKa: 9.504587
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.230513
• LogD (pH = 7.4): 4.2271757
• Log P: 4.230556
• Molar Refractivity: 128.0215 cm^3
• Polarizability: 51.517063 Å^3
• Polar Surface Area: 112.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds