General Information of the Compound
| Compound ID |
CP0567081
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| Compound Name |
methyl (1S,3S,4aS,8S,8aS)-8-[(2S,3R,4S,5S,6R)-6-[[(1S,3R,4aS,8S,8aS)-5-methoxycarbonyl-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-ethoxy-1-methyl-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
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| Structure |
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| Formula |
C36H54O21
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| Molecular Weight |
822.807
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| Canonical SMILES |
CCO[C@@H]1C[C@H]2[C@@H]([C@H](C)O1)[C@H](O[C@@H]1O[C@H](CO[C@H]3C[C@H]4[C@@H]([C@H](C)O3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C4C(=O)OC)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(=O)OC
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| InChI |
InChI=1S/C36H54O21/c1-6-48-21-7-15-17(31(44)46-4)10-51-34(23(15)13(2)52-21)57-36-30(43)28(41)26(39)20(55-36)12-49-22-8-16-18(32(45)47-5)11-50-33(24(16)14(3)53-22)56-35-29(42)27(40)25(38)19(9-37)54-35/h10-11,13-16,19-30,33-43H,6-9,12H2,1-5H3/t13-,14-,15+,16+,19+,20+,21-,22+,23+,24+,25+,26+,27-,28-,29+,30+,33-,34-,35-,36-/m0/s1
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| InChIKey |
LKXCZHYUJQHWDT-MOZNMRQISA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound