• ChemBase ID: 105614
• Molecular Formular: C47H51NO14
• Molecular Mass: 853.90614
• Monoisotopic Mass: 853.33095532
• SMILES: CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(=O)C)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(=C1C2(C)C)C
• Canonical SMILES: CC(=O)OC1C(=O)C2(C)C(O)CC3C(C2C(C2(C(C1=C(C)C(OC(=O)C(C(c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C
• InChI: InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)
• InChIKey: RCINICONZNJXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Database IDs

• PubChem SID: 162092369
• PubChem CID: 4666

CALCULATED PROPERTIES

• Log P: 3.53884
• Molar Refractivity: 218.2945 cm^3
• Polarizability: 86.54275 Å^3
• Polar Surface Area: 221.29 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false
• Acid pKa: 10.363949
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): 3.5388339
• LogD (pH = 7.4): 3.5383687