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ScientificNameLabel
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More Details :
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| Names & Synonyms: |
(3S,3aR,4S,9aS,9bR)-4-hydroxy-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,3aR,4S,9aS,9bR)-4-hydroxy-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,3aR,4S,9aS,9bR)-4-hydroxy-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,3aR,4S,9aS,9bR)-9-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,6-dimethyl-4-oxidanyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione , (3S,3aR,4S,9aS,9bR)-4-hydroxy-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)C[C@@H]([C@@H]4[C@@H]([C@@H]23)OC(=O)[C@H]4C)O)[C@@H]([C@H]([C@@H]1O)O)O
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| InChi : |
InChI=1S/C21H28O10/c1-7-3-10(23)14-8(2)20(28)31-19(14)15-9(4-11(24)13(7)15)6-29-21-18(27)17(26)16(25)12(5-22)30-21/h4,8,10,12,14-19,21-23,25-27H,3,5-6H2,1-2H3/t8-,10-,12+,14+,15-,16+,17-,18+,19-,21+/m0/s1
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| InChi Key : |
InChIKey=ZEMSXERQBUSFBA-YNZHIRHJSA-N
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| PubChem ID : |
101701639
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| Rotatable bond count : |
4
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Rule of five : |
0
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| Hydrogen bond acceptor count : |
10
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Ionization potential : |
10.114732
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| Hydrogen bond donor count : |
5
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Electric dipole moment : |
6.443
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| XLogP : |
-2.466
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VDW volume : |
399.702733
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| Molecular weight : |
440.168247
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HOMO-LUMO gap : |
9.369000
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| Herb list : |
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| Refrences & Litretures: |
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