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ScientificNameLabel
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More Details :
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| Names & Synonyms: |
(3S,3aS,5aS,8S,9bS)-3,5a,9-trimethyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g]benzofuran-2-one , (3S,3aS,5aS,8S,9bS)-3,5a,9-trimethyl-8-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,3a,4,5,6,7,8,9b-octahydrobenzo[g]benzofuran-2-one , (3S,3aS,5aS,8S,9bS)-3,5a,9-trimethyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one , (3S,3aS,5aS,8S,9bS)-8-[(2S,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one , (3S,3aS,5aS,8S,9bS)-3,5a,9-trimethyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g]benzofuran-2-one
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| Smiles: |
OC[C@@H]1O[C@H](O[C@H]2CC[C@]3(C(=C2C)[C@H]2OC(=O)[C@H]([C@@H]2CC3)C)C)[C@H]([C@@H]([C@H]1O)O)O
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| InChi : |
InChI=1S/C21H32O8/c1-9-11-4-6-21(3)7-5-12(10(2)14(21)18(11)29-19(9)26)27-20-17(25)16(24)15(23)13(8-22)28-20/h9,11-13,15-18,20,22-25H,4-8H2,1-3H3/t9-,11-,12-,13-,15-,16+,17-,18-,20-,21-/m0/s1
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| InChi Key : |
InChIKey=FTCASOKOHIRYPL-VNFVOJJASA-N
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| PubChem ID : |
21637822
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| Rotatable bond count : |
3
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Rule of five : |
0
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| Hydrogen bond acceptor count : |
8
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Ionization potential : |
9.256326
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| Hydrogen bond donor count : |
4
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Electric dipole moment : |
5.144
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| XLogP : |
0.412
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VDW volume : |
387.395197
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| Molecular weight : |
412.209718
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HOMO-LUMO gap : |
10.083000
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| Herb list : |
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| Refrences & Litretures: |
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