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Creative Commons Attribution-ShareAlike 3.0 United States Inherent Properties, Identifiers and References
ChemSpider ID: 8254833
Empirical Formula: C47H50TNO14
Molecular Weight: 855.9142
Nominal Mass: 855 Da
Average Mass: 855.9142 Da
Monoisotopic Mass: 855.33918 Da
Systematic Name:
SMILES: [3H]c1cc(ccc1)[C@H](NC(=O)c2ccccc2)[C@@H](O)C(=O)O[C@@H]5C(=C4/[C​@@H](OC(=O)C)C(=O)[C@]7([C@H]([C@H](OC(=O)c3ccccc3)[C@@](O)(C4(C)​C)C5)[C@@]6(OC(=O)C)[C@H](OC6)C[C@@H]7O)C)/C
InChI: InChI=1/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(59-2​6(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6​H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1/i​10T
InChIKey: RCINICONZNJXQF-UZQPOWTCFN
Creative Commons Attribution-ShareAlike 3.0 United States (Details...) Original Reference(s)
Data SourceExternal ID(s)
PubChem10079295, 16052255
Thomson Pharma00652529
(Details...) Predicted Properties
LogP: ACD/LogP: 7.38
XLogP: 3.00
# of Rule of 5 Violations: 3
ACD/LogD (pH 5.5): 7.38 ACD/LogD (pH 7.4): 7.38
ACD/BCF (pH 5.5): 237938.83 ACD/BCF (pH 7.4): 237929.42
ACD/KOC (pH 5.5): 245498.58 ACD/KOC (pH 7.4): 245488.88
#H bond acceptors: 15 #H bond donors: 4
#Freely Rotating Bonds: 17 Polar Surface Area: 179.5 Å2
Index of Refraction: Molar Refractivity: cm3
Molar Volume: cm3 Polarizability: 10-24cm3
Surface Tension: dyne/cm Density: g/cm3
Flash Point: 532.6 °C Enthalpy of Vaporization: 145.98 kJ/mol
Boiling Point: 957.1 °C at 760 mmHg Vapour Pressure: 0 mmHg at 25°C