(2S)-4-methyl-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]pentanoic acid

• ChemBase ID: 215532
• Molecular Formular: C31H50N2O10
• Molecular Mass: 610.7361
• Monoisotopic Mass: 610.34654581
• 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)CC(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)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/C31H50N2O10/c1-16(2)14-22(26(36)33-23(27(37)38)15-17(3)4)32-24(34)10-11-25(35)39-28-19(6)21-9-8-18(5)20-12-13-30(7)41-29(40-28)31(20,21)43-42-30/h16-23,28-29H,8-15H2,1-7H3,(H,32,34)(H,33,36)(H,37,38)/t18-,19-,20+,21+,22+,23+,28-,29-,30+,31-/m1/s1
• InChIKey: CBBHLAUVLOQEAV-HHHIGYFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-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]pentanoic acid
• IUPAC Traditional name: (2S)-4-methyl-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]pentanoic acid

Database IDs

• PubChem SID: 164271442
• PubChem CID: 44713155

CALCULATED PROPERTIES

• Acid pKa: 4.187054
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 3.20849
• LogD (pH = 7.4): 1.4972093
• Log P: 4.539436
• Molar Refractivity: 151.8961 cm^3
• Polarizability: 61.541 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