2-[4-(4-oxo-4-{[(4S,5R,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy}butanamido)butanamido]-3-phenylpropanoic acid

• ChemBase ID: 213706
• Molecular Formular: C32H44N2O10
• Molecular Mass: 616.69916
• Monoisotopic Mass: 616.29959562
• SMILES: C123[C@H]4OC(C(C1CC[C@H]([C@@H]3CCC(O4)(OO2)C)C)C)OC(=O)CCC(=O)NCCCC(=O)NC(C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(CCC(=O)OC1O[C@H]2OC3(C)CC[C@@H]4C2(C(C1C)CC[C@H]4C)OO3)NCCCC(=O)NC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C32H44N2O10/c1-19-11-12-23-20(2)29(41-30-32(23)22(19)15-16-31(3,42-30)43-44-32)40-27(37)14-13-25(35)33-17-7-10-26(36)34-24(28(38)39)18-21-8-5-4-6-9-21/h4-6,8-9,19-20,22-24,29-30H,7,10-18H2,1-3H3,(H,33,35)(H,34,36)(H,38,39)/t19-,20?,22+,23?,24?,29?,30+,31?,32?/m1/s1
• InChIKey: GJLHYGAHXVIOTM-JINHZCNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-oxo-4-{[(4S,5R,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl]oxy}butanamido)butanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[4-(4-oxo-4-{[(4S,5R,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl]oxy}butanamido)butanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164269616
• PubChem CID: 16405186

CALCULATED PROPERTIES

• Acid pKa: 3.8518827
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 1.9923356
• LogD (pH = 7.4): 0.4066606
• Log P: 3.6444519
• Molar Refractivity: 154.1284 cm^3
• Polarizability: 61.908314 Å^3
• Polar Surface Area: 158.72 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds