(2S)-3-(1H-indol-3-yl)-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]propanoic acid

• ChemBase ID: 214847
• Molecular Formular: C36H49N3O10
• Molecular Mass: 683.78836
• Monoisotopic Mass: 683.34179478
• 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)Cc1c[nH]c2c1cccc2)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)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/C36H49N3O10/c1-19(2)16-27(31(42)39-28(32(43)44)17-22-18-37-26-9-7-6-8-23(22)26)38-29(40)12-13-30(41)45-33-21(4)25-11-10-20(3)24-14-15-35(5)47-34(46-33)36(24,25)49-48-35/h6-9,18-21,24-25,27-28,33-34,37H,10-17H2,1-5H3,(H,38,40)(H,39,42)(H,43,44)/t20-,21-,24+,25+,27+,28+,33-,34-,35+,36-/m1/s1
• InChIKey: BASSDWFKLNVCFK-MAGGCPBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-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]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-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]propanoic acid

Database IDs

• PubChem SID: 164270757
• PubChem CID: 44713147

CALCULATED PROPERTIES

• Acid pKa: 4.1360817
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 3.661059
• LogD (pH = 7.4): 1.9644991
• Log P: 5.0404143
• Molar Refractivity: 173.928 cm^3
• Polarizability: 70.72155 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