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1 hit(s) found in 0.17 seconds
Search term: MVOUGOXRXQDXDC-FETLTXGLBD
Found by InChIKey (full match)
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ChemSpider ID: |
8873763
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Empirical Formula: |
C27H30O14
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Molecular Weight: |
578.5187
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Nominal Mass: |
578
Da
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Average Mass: |
578.5187
Da
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Monoisotopic Mass: |
578.163556
Da
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Systematic Name: |
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-8-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]chromen-4-one
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SMILES: |
O=C\2c3c(O)c(c(O)c(c3O/C(c1ccc(O)cc1)=C/2)[C@@H]4O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO
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InChI: |
InChI=1/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13+,17+,18+,21-,22-,23-,24+,26-,27-/m0/s1
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InChIKey: |
MVOUGOXRXQDXDC-FETLTXGLBD
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Std. InChI: |
InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13+,17+,18+,21-,22-,23-,24+,26-,27-/m0/s1
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Std. InChIKey: |
MVOUGOXRXQDXDC-FETLTXGLSA-N
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ACD/LogP: |
0.54
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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: |
14
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#H bond donors: |
10
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#Freely Rotating Bonds: |
14
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Polar Surface Area: |
137.06
Å2
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Index of Refraction: |
1.733
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Molar Refractivity: |
136.04
cm3
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Molar Volume: |
339.5
cm3
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Polarizability: |
53.93
10-24cm3
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Surface Tension: |
102
dyne/cm
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Density: |
1.703
g/cm3
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Flash Point: |
308.4
°C
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Enthalpy of Vaporization: |
140.98
kJ/mol
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Boiling Point: |
925.3
°C at 760 mmHg
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Vapour Pressure: |
0
mmHg at 25°C
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