3-methyl-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]pentanoic acid

• ChemBase ID: 214232
• Molecular Formular: C29H46N2O10
• Molecular Mass: 582.68294
• Monoisotopic Mass: 582.31524568
• 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)C(CC)C
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)CCCNC(=O)CCC(=O)OC1O[C@H]2OC3(C)CC[C@@H]4C2(C(C1C)CC[C@H]4C)OO3)C
• InChI: InChI=1S/C29H46N2O10/c1-6-16(2)24(25(35)36)31-22(33)8-7-15-30-21(32)11-12-23(34)37-26-18(4)20-10-9-17(3)19-13-14-28(5)39-27(38-26)29(19,20)41-40-28/h16-20,24,26-27H,6-15H2,1-5H3,(H,30,32)(H,31,33)(H,35,36)/t16?,17-,18?,19+,20?,24?,26?,27+,28?,29?/m1/s1
• InChIKey: MKLSGYFZQOELAG-GCLPMJKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-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]pentanoic acid
• IUPAC Traditional name: 3-methyl-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]pentanoic acid

Database IDs

• PubChem SID: 164270142
• PubChem CID: 16405308

CALCULATED PROPERTIES

• Acid pKa: 3.9360259
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 1.749175
• LogD (pH = 7.4): 0.12557018
• Log P: 3.3201892
• Molar Refractivity: 143.106 cm^3
• Polarizability: 57.886726 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