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-sulfanylpropanoic acid

• ChemBase ID: 213982
• Molecular Formular: C26H40N2O10S
• Molecular Mass: 572.6682
• Monoisotopic Mass: 572.24036649
• 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)CS
• Canonical SMILES: SCC(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
• InChI: InChI=1S/C26H40N2O10S/c1-14-6-7-17-15(2)23(35-24-26(17)16(14)10-11-25(3,36-24)37-38-26)34-21(31)9-8-19(29)27-12-4-5-20(30)28-18(13-39)22(32)33/h14-18,23-24,39H,4-13H2,1-3H3,(H,27,29)(H,28,30)(H,32,33)/t14-,15?,16+,17?,18?,23?,24+,25?,26?/m1/s1
• InChIKey: VEBXNNBRQBCJCK-FMIASQJESA-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-sulfanylpropanoic 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-sulfanylpropanoic acid

Database IDs

• PubChem SID: 164269892
• PubChem CID: 16405244

CALCULATED PROPERTIES

• Acid pKa: 3.6688526
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 0.20775415
• LogD (pH = 7.4): -1.2819796
• Log P: 2.0366774
• Molar Refractivity: 137.2357 cm^3
• Polarizability: 55.472805 Å^3
• Polar Surface Area: 158.72 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds