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1 hit(s) found in 0.10 seconds
Search term: JXLYSJRDGCGARV-QUJZHOEZBQ
Found by InChIKey (full match)
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ChemSpider ID: |
7986840
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Empirical Formula: |
C46H58N4O9
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Molecular Weight: |
810.9741
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Nominal Mass: |
810
Da
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Average Mass: |
810.9741
Da
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Monoisotopic Mass: |
810.420379
Da
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Systematic Name: |
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SMILES: |
O=C(OC)[C@]4(c2c(c1ccccc1n2)CCN3C[C@@](O)(CC)CC(C3)C4)c5c(OC)cc6c(c5)[C@@]89C(N6C)[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@@]7(/C=C\CN(C78)CC9)CC
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InChI: |
InChI=1/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28?,37?,38?,39-,42-,43-,44-,45+,46+/m1/s1
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InChIKey: |
JXLYSJRDGCGARV-QUJZHOEZBQ
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Std. InChI: |
InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28?,37?,38?,39-,42-,43-,44-,45+,46+/m1/s1
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Std. InChIKey: |
JXLYSJRDGCGARV-QUJZHOEZSA-N
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ACD/LogP: |
4.18
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
1.73
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ACD/LogD (pH 7.4): |
3.69
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ACD/BCF (pH 5.5): |
3.16
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ACD/BCF (pH 7.4): |
284.81
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ACD/KOC (pH 5.5): |
16
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ACD/KOC (pH 7.4): |
1440.47
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#H bond acceptors: |
13
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#H bond donors: |
3
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#Freely Rotating Bonds: |
12
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Polar Surface Area: |
121.24
Å2
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Index of Refraction: |
1.671
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Molar Refractivity: |
220.74
cm3
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Molar Volume: |
590
cm3
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Polarizability: |
87.5
10-24cm3
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Surface Tension: |
70.9
dyne/cm
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Density: |
1.37
g/cm3
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Flash Point: |
°C
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Enthalpy of Vaporization: |
kJ/mol
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Boiling Point: |
°C at 760 mmHg
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Vapour Pressure: |
mmHg at 25°C
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