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Inherent Properties, Identifiers and References
ChemSpider ID: 21105474
Empirical Formula: C27H33N3O5
Molecular Weight: 479.568
Nominal Mass: 479 Da
Average Mass: 479.568 Da
Monoisotopic Mass: 479.242021 Da
Systematic Name:
SMILES: O=C([C@@H]1C(=O)NC(=O)[C@H]1C)[C@@H](NC(=O)C[C@H](NC(=O)\C=C\C=C\​C=C\C)c2ccccc2)C(C)C
InChI:
InChIKey: -
Std. InChI: InChI=1S/C27H33N3O5/c1-5-6-7-8-12-15-21(31)28-20(19-13-10-9-11-14​-19)16-22(32)29-24(17(2)3)25(33)23-18(4)26(34)30-27(23)35/h5-15,1​7-18,20,23-24H,16H2,1-4H3,(H,28,31)(H,29,32)(H,30,34,35)/b6-5+,8-​7+,15-12+/t18-,20-,23+,24-/m0/s1
Std. InChIKey: OHDXGZAYYBMHCY-QSUIEZAASA-N
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(Details...) Predicted Properties
LogP: ACD/LogP: 2.79
# of Rule of 5 Violations: 0
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: 8 #H bond donors: 3
#Freely Rotating Bonds: 11 Polar Surface Area: 121.44 Å2
Index of Refraction: 1.552 Molar Refractivity: 132.65 cm3
Molar Volume: 414.9 cm3 Polarizability: 52.59 10-24cm3
Surface Tension: 45.6 dyne/cm Density: 1.155 g/cm3
Flash Point: 234.9 °C Enthalpy of Vaporization: 115.68 kJ/mol
Boiling Point: 795.4 °C at 760 mmHg Vapour Pressure: mmHg at 25°C