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Creative Commons Attribution-ShareAlike 3.0 United States Inherent Properties, Identifiers and References
ChemSpider ID: 21105566
Empirical Formula: C31H40N4O6
Molecular Weight: 564.6725
Nominal Mass: 564 Da
Average Mass: 564.6725 Da
Monoisotopic Mass: 564.294785 Da
Systematic Name:
SMILES: C[C@H]6CC[C@]1(C)C(/C)=C\CC[C@H]1[C@]6(C)Cc2cc(O)cc(c2O)N5\C=N/c4​c(ncn4[C@H]3C[C@H](O)[C@@H](CO)O3)C5=O
InChI:
InChIKey: -
Creative Commons Attribution-ShareAlike 3.0 United States (Details...) Original Reference(s)
Data SourceExternal ID(s)
Antony_WilliamsN/A
(Details...) Predicted Properties
LogP: ACD/LogP: 3.73
# of Rule of 5 Violations: 2
ACD/LogD (pH 5.5): ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 10 #H bond donors: 4
#Freely Rotating Bonds: 9 Polar Surface Area: 140.64 Å2
Index of Refraction: 1.694 Molar Refractivity: 150.11 cm3
Molar Volume: 390.8 cm3 Polarizability: 59.51 10-24cm3
Surface Tension: 57.7 dyne/cm Density: 1.44 g/cm3
Flash Point: 459.1 °C Enthalpy of Vaporization: 127.27 kJ/mol
Boiling Point: 835.6 °C at 760 mmHg Vapour Pressure: mmHg at 25°C