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ChemSpider ID: |
8116474
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Empirical Formula: |
C47H51NO14
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Molecular Weight: |
853.9061
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Nominal Mass: |
853
Da
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Average Mass: |
853.9061
Da
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Monoisotopic Mass: |
853.330955
Da
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Systematic Name: |
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SMILES: |
O=C(c1ccccc1)N[C@@H](c2ccccc2)[C@@H](O)C(=O)O[C@@H]4C(=C3/[C@@H](OC(=O)C)C(=O)[C@]7(C([C@H](OC(=O)C)[C@@](O)(C3(C)C)C4)[C@@]6(OC(=O)c5ccccc5)[C@H](OC6)C[C@@H]7O)C)/C
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InChI: |
InChI=1/C47H51NO14/c1-25-31(61-43(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(60-27(3)50)38-45(6,39(53)37(59-26(2)49)34(25)44(47,4)5)32(51)22-33-46(38,24-58-33)62-42(55)30-20-14-9-15-21-30/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1
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InChIKey: |
OUBDJSDDOPOWQM-VAZQATRQBU
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LogP: |
ACD/LogP:
7.04
XLogP:
3.00
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# of Rule of 5 Violations: |
3
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ACD/LogD (pH 5.5): |
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ACD/LogD (pH 7.4): |
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ACD/BCF (pH 5.5): |
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ACD/BCF (pH 7.4): |
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ACD/KOC (pH 5.5): |
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ACD/KOC (pH 7.4): |
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#H bond acceptors: |
15
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#H bond donors: |
4
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#Freely Rotating Bonds: |
17
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Polar Surface Area: |
179.5
Å2
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Index of Refraction: |
1.637
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Molar Refractivity: |
219.26
cm3
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Molar Volume: |
610.5
cm3
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Polarizability: |
86.92
10-24cm3
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Surface Tension: |
68.4
dyne/cm
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Density: |
1.39
g/cm3
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Flash Point: |
532.6
°C
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Enthalpy of Vaporization: |
145.98
kJ/mol
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Boiling Point: |
957.1
°C at 760 mmHg
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Vapour Pressure: |
0
mmHg at 25°C
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