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ChemSpider ID: |
16736513
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Empirical Formula: |
C83H132N2O20
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Molecular Weight: |
1477.9376
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Nominal Mass: |
1476
Da
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Average Mass: |
1477.9376
Da
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Monoisotopic Mass: |
1476.937345
Da
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Systematic Name: |
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SMILES: |
C[C@@H]6[C@@H](O[C@H]1CC[C@@H]([C@@H](C)O1)N(C)C)CCC[C@H](CC)OC(=O)C[C@@H]5C(=C/[C@@H]3[C@H]5/C=C(/C)[C@@H]2C[C@H](C[C@H]23)O[C@@H]4O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]4OC)\C6=O.CN(C)[C@H]1CC[C@@H](O[C@
@H]1C)O[C@H]6CCC[C@H](CC)OC(=O)C[C@@H]5C(=C/[C@@H]3[C@H]5\C=C/[C@@H]2C[C@H](C[C@H]23)O[C@@H]4O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]4OC)\C(=O)[C@@H]6C
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InChI: |
InChI=1/C42H67NO10.C41H65NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42;1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3;14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+;22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m11/s1
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InChIKey: |
JFLRKDZMHNBDQS-SGSTVUCEBI
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Spinosad (spinosyn A and spinosyn D) are a new chemical class of insecticides that are registered by the EPA to control a variety of insects. The active ingredient is derived from a naturally occurring soil dwelling bacterium called Saccharopolyspora spinosa, a rare actinomycete reportedly collected from soil in an abandoned rum distillery on a Caribbean Island in 1982 by a scientist on vacation
. It has not been found in nature since that time, and was subsequently described as a new species. The bacteria produce compounds (metabolites) while in a fermentation broth. The first fermentation-derived compound was formulated in 1988. Spinosad has since been formulated into insecticides that combine the efficacy of a synthetic insecticide with the benefits of a biological pest control organism.
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168316-95-8
[RN]
Naturalyte
spinosad
[Wiki]
Success
Tracer
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LogP: |
ACD/LogP:
10.18
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# of Rule of 5 Violations: |
3
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ACD/LogD (pH 5.5): |
6.09
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ACD/LogD (pH 7.4): |
7.72
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ACD/BCF (pH 5.5): |
2623.52
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ACD/BCF (pH 7.4): |
111221.16
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ACD/KOC (pH 5.5): |
670.11
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ACD/KOC (pH 7.4): |
28408.69
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#H bond acceptors: |
22
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#H bond donors: |
0
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#Freely Rotating Bonds: |
18
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Polar Surface Area: |
222.44
Å2
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Index of Refraction: |
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Molar Refractivity: |
cm3
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Molar Volume: |
cm3
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Polarizability: |
10-24cm3
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Surface Tension: |
dyne/cm
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Density: |
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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