3-(1H-indol-3-yl)-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]propanoic acid

• ChemBase ID: 213740
• Molecular Formular: C34H45N3O10
• Molecular Mass: 655.7352
• Monoisotopic Mass: 655.31049466
• 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)Cc1c[nH]c2c1cccc2
• 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)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C34H45N3O10/c1-19-10-11-24-20(2)31(44-32-34(24)23(19)14-15-33(3,45-32)46-47-34)43-29(40)13-12-27(38)35-16-6-9-28(39)37-26(30(41)42)17-21-18-36-25-8-5-4-7-22(21)25/h4-5,7-8,18-20,23-24,26,31-32,36H,6,9-17H2,1-3H3,(H,35,38)(H,37,39)(H,41,42)/t19-,20?,23+,24?,26?,31?,32+,33?,34?/m1/s1
• InChIKey: CXXBGCIMYQWORX-PXQHPRNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-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]propanoic acid
• IUPAC Traditional name: 3-(1H-indol-3-yl)-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]propanoic acid

Database IDs

• PubChem SID: 164269650
• PubChem CID: 16405194

CALCULATED PROPERTIES

• Acid pKa: 3.9417171
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 2.1776912
• LogD (pH = 7.4): 0.55166894
• Log P: 3.7432137
• Molar Refractivity: 165.2149 cm^3
• Polarizability: 67.05549 Å^3
• Polar Surface Area: 174.51 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds