(2S)-2-[(2S)-4-methyl-2-(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy}butanamido)pentanamido]-3-phenylpropanoic acid

• ChemBase ID: 214756
• Molecular Formular: C34H48N2O10
• Molecular Mass: 644.75232
• Monoisotopic Mass: 644.33089575
• SMILES: [C@]123[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)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3)C
• InChI: InChI=1S/C34H48N2O10/c1-19(2)17-25(29(39)36-26(30(40)41)18-22-9-7-6-8-10-22)35-27(37)13-14-28(38)42-31-21(4)24-12-11-20(3)23-15-16-33(5)44-32(43-31)34(23,24)46-45-33/h6-10,19-21,23-26,31-32H,11-18H2,1-5H3,(H,35,37)(H,36,39)(H,40,41)/t20-,21-,23+,24+,25+,26+,31-,32-,33+,34-/m1/s1
• InChIKey: GGBWFLFPAPYDCR-CEZJZQOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-4-methyl-2-(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R,13R)-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)pentanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-4-methyl-2-(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R,13R)-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)pentanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164270666
• PubChem CID: 44713146

CALCULATED PROPERTIES

• Acid pKa: 4.083818
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 3.5124564
• LogD (pH = 7.4): 1.8326079
• Log P: 4.9416523
• Molar Refractivity: 162.8415 cm^3
• Polarizability: 65.56815 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