2-(4-{[(2S,7S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]oxy}-4-oxobutanamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 211890
• Molecular Formular: C34H44N2O6
• Molecular Mass: 576.72296
• Monoisotopic Mass: 576.31993714
• SMILES: [C@@]12(C(C3C([C@@]4([C@H](CC(=O)CC4)CC3)C)CC2)CCC1OC(=O)CCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CCC(=O)C2
• InChI: InChI=1S/C34H44N2O6/c1-33-15-13-22(37)18-21(33)7-8-24-25-9-10-29(34(25,2)16-14-26(24)33)42-31(39)12-11-30(38)36-28(32(40)41)17-20-19-35-27-6-4-3-5-23(20)27/h3-6,19,21,24-26,28-29,35H,7-18H2,1-2H3,(H,36,38)(H,40,41)/t21-,24?,25?,26?,28?,29?,33-,34-/m0/s1
• InChIKey: ATIQTHDLWUOXDT-LZEHKZPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(2S,7S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]oxy}-4-oxobutanamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-(4-{[(2S,7S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]oxy}-4-oxobutanamido)-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164267800
• PubChem CID: 16404133

CALCULATED PROPERTIES

• Acid pKa: 3.7442217
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.1397324
• LogD (pH = 7.4): 1.6087016
• Log P: 4.8958154
• Molar Refractivity: 156.6508 cm^3
• Polarizability: 63.0537 Å^3
• Polar Surface Area: 125.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds