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ScientificNameLabel
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More Details :
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| Names & Synonyms: |
(1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexanecarboxylic acid , (1S,3R,4R,5R)-3,4-bis[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,5-dihydroxy-1-cyclohexanecarboxylic acid , (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid , (1S,3R,4R,5R)-3,4-bis[[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy]-1,5-bis(oxidanyl)cyclohexane-1-carboxylic acid , (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]-1,5-dihydroxy-cyclohexanecarboxylic acid
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| Smiles: |
O=C(O[C@@H]1[C@H](O)C[C@@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(O)C(=O)O)/C=C/c1ccc(c(c1)O)O
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| InChi : |
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
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| InChi Key : |
InChIKey=UFCLZKMFXSILNL-PSEXTPKNSA-N
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| PubChem ID : |
5281780
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| Rotatable bond count : |
9
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Rule of five : |
2
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| Hydrogen bond acceptor count : |
12
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Ionization potential : |
8.958593
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| Hydrogen bond donor count : |
7
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Electric dipole moment : |
3.139
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| XLogP : |
0.579
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VDW volume : |
458.568373
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| Molecular weight : |
516.126776
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HOMO-LUMO gap : |
7.998000
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| Herb list : |
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| Refrences & Litretures: |
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