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ScientificNameLabel
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Acanthiolide ((3aR,4S,5aR,6R,9S,9bR)-9-Formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxododecahydronaphtho[1,2-b]furan-4-yl 3-Hydroxy-2-methylpropanoate)
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| PHCD compound ID : |
5592
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| Chemical Names : |
Acanthiolide ((3aR,4S,5aR,6R,9S,9bR)-9-Formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxododecahydronaphtho[1,2-b]furan-4-yl 3-Hydroxy-2-methylpropanoate)
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| Molecular Formula : |
C19H26O7
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| Molecular Weight : |
366.167853
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More Details :
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| Names & Synonyms: |
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| Smiles: |
OC[C@@H](C(=O)O[C@H]1C[C@@H]2C(=C)C(=O)O[C@@H]2[C@@]2([C@@H]1[C@@H](C)[C@H](O)CC2)C=O)C
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| InChi : |
InChI=1S/C19H26O7/c1-9(7-20)17(23)25-14-6-12-10(2)18(24)26-16(12)19(8-21)5-4-13(22)11(3)15(14)19/h8-9,11-16,20,22H,2,4-7H2,1,3H3/t9-,11-,12+,13+,14-,15+,16-,19+/m0/s1
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| InChi Key : |
InChIKey=ZKRQOEZRSYLOPU-DDORRZJDSA-N
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| PubChem ID : |
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| Rotatable bond count : |
5
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Rule of five : |
0
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| Hydrogen bond acceptor count : |
7
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Ionization potential : |
10.088818
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| Hydrogen bond donor count : |
2
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Electric dipole moment : |
4.711
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| XLogP : |
0.194
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VDW volume : |
351.096543
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| Molecular weight : |
366.167853
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HOMO-LUMO gap : |
9.504000
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| Herb list : |
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| Refrences & Litretures: |
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