4-{[6-(4-{2-[(2R,10R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)hexanamido]methyl}benzoic acid

• ChemBase ID: 211214
• Molecular Formular: C39H52N2O9
• Molecular Mass: 692.83818
• Monoisotopic Mass: 692.36728125
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCCCCC(=O)NCc3ccc(C(=O)O)cc3)(CCC1[C@H]1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1[C@H]2CCC2=CC(=O)CC[C@]12C)NCCCCCC(=O)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C39H52N2O9/c1-37-18-15-28(42)22-27(37)11-12-29-30(37)16-19-38(2)31(29)17-20-39(38,49)32(43)24-50-35(46)14-13-34(45)40-21-5-3-4-6-33(44)41-23-25-7-9-26(10-8-25)36(47)48/h7-10,22,29-31,49H,3-6,11-21,23-24H2,1-2H3,(H,40,45)(H,41,44)(H,47,48)/t29-,30?,31?,37+,38+,39+/m1/s1
• InChIKey: ZEOALPPNSFEECQ-ADWYCXTMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[6-(4-{2-[(2R,10R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)hexanamido]methyl}benzoic acid
• IUPAC Traditional name: 4-{[6-(4-{2-[(2R,10R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)hexanamido]methyl}benzoic acid

Database IDs

• PubChem SID: 164267124
• PubChem CID: 16403729

CALCULATED PROPERTIES

• Acid pKa: 4.065244
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 2.51127
• LogD (pH = 7.4): 0.8377642
• Log P: 3.958237
• Molar Refractivity: 185.8999 cm^3
• Polarizability: 72.43609 Å^3
• Polar Surface Area: 176.17 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds