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More Details :
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| Names & Synonyms: |
(2S,4aR,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid , (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10-[[(2S,3R,4R,5R)-3,4-dihydroxy-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid , (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid , (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-9-(hydroxymethyl)-10-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-11-oxidanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid , (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-2-carbomethoxy-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-11-hydroxy-2,6a,6b,9,12a-pentamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
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| Smiles: |
OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@H](O)C[C@@]3([C@@H]([C@]2(C)CO)CC[C@]2([C@@H]3CC=C3[C@@]2(C)CC[C@]2([C@H]3C[C@](C)(CC2)C(=O)OC)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
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| InChi : |
InChI=1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)58-33-30(49)28(47)24(18-55-33)57-34-31(50)29(48)27(46)23(17-43)56-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22+,23+,24+,25-,26+,27+,28-,29-,30+,31+,32+,33-,34-,37-,38+,39-,40+,41-,42+/m0/s1
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| InChi Key : |
InChIKey=ZMXKPCHQLHYTHY-YJAGUNMYSA-N
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| PubChem ID : |
25155803
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| Rotatable bond count : |
9
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Rule of five : |
2
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| Hydrogen bond acceptor count : |
16
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Ionization potential : |
9.216147
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| Hydrogen bond donor count : |
9
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Electric dipole moment : |
8.204
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| XLogP : |
2.104
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VDW volume : |
781.226853
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| Molecular weight : |
826.435086
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HOMO-LUMO gap : |
10.174000
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| Herb list : |
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