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ScientificNameLabel
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More Details :
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| Names & Synonyms: |
(3S,3aS,9aS,9bS)-3,6-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione , (3S,3aS,9aS,9bS)-3,6-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione , (3S,3aS,9aS,9bS)-3,6-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione , (3S,3aS,9aS,9bS)-9-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione , (3S,3aS,9aS,9bS)-3,6-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-quinone
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| Smiles: |
OC[C@H]1O[C@@H](OCC2=CC(=O)C3=C(C)CC[C@@H]4[C@@H]([C@@H]23)OC(=O)[C@H]4C)[C@@H]([C@H]([C@@H]1O)O)O
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| InChi : |
InChI=1S/C21H28O9/c1-8-3-4-11-9(2)20(27)30-19(11)15-10(5-12(23)14(8)15)7-28-21-18(26)17(25)16(24)13(6-22)29-21/h5,9,11,13,15-19,21-22,24-26H,3-4,6-7H2,1-2H3/t9-,11-,13+,15-,16+,17-,18+,19-,21+/m0/s1
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| InChi Key : |
InChIKey=BUHZTPLXMFRPCK-CKCUUXPSSA-N
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| PubChem ID : |
101683332
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| Rotatable bond count : |
4
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Rule of five : |
0
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| Hydrogen bond acceptor count : |
9
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Ionization potential : |
10.089867
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| Hydrogen bond donor count : |
4
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Electric dipole moment : |
6.242
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| XLogP : |
-1.225
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VDW volume : |
390.912507
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| Molecular weight : |
424.173332
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HOMO-LUMO gap : |
9.459000
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| Herb list : |
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| Refrences & Litretures: |
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