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ChemSpider ID: |
8163721
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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[C@@]8(O)[C@@H](OC(=O)c3ccccc3)C56C([C@@H]4C)([C@@H](OC(=O)C)C(=O)[C@@]5([C@@H](O)C[C@H]7OC[C@@]67OC(=O)C)C)C8(C)C
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InChI: |
InChI=1/C47H51NO14/c1-25-31(60-40(56)35(52)34(28-16-10-7-11-17-28)48-38(54)29-18-12-8-13-19-29)23-44(57)41(61-39(55)30-20-14-9-15-21-30)47-43(6,32(51)22-33-45(47,24-58-33)62-27(3)50)36(53)37(59-26(2)49)46(25,47)42(44,4)5/h7-21,25,31-35,37,41,51-52,57H,22-24H2,1-6H3,(H,48,54)/t25-,31+,32+,33-,34+,35-,37+,41-,43+,44-,45+,46?,47?/m1/s1
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InChIKey: |
DVCCAPSSSZMPLX-CSQSQHKQBG
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LogP: |
ACD/LogP:
6.53
XLogP:
4.20
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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: |
1.646
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Molar Refractivity: |
217.78
cm3
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Molar Volume: |
599.5
cm3
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Polarizability: |
86.33
10-24cm3
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Surface Tension: |
70.8
dyne/cm
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Density: |
1.42
g/cm3
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Flash Point: |
534
°C
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Enthalpy of Vaporization: |
146.35
kJ/mol
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Boiling Point: |
959.4
°C at 760 mmHg
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Vapour Pressure: |
0
mmHg at 25°C
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