(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,12aS,14aS,14bR)-8a-[(2S,3R,4S,5S,6R)-5-acetyloxy-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,6,7,8,9,10,12,12a,14,14a-dodecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID: 10796640
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| Compound Synonyms | CHEMBL504025 |
|---|---|
| Topological Polar Surface Area | 650.0 |
| Hydrogen Bond Donor Count | 21.0 |
| Heavy Atom Count | 119.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 46.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,12aS,14aS,14bR)-8a-[(2S,3R,4S,5S,6R)-5-acetyloxy-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,6,7,8,9,10,12,12a,14,14a-dodecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -6.2 |
| Molecular Formula | C77H118O42 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDFIYWLPJODGGA-DGAKMULPSA-N |
| Fcsp3 | 0.8961038961038961 |
| Logs | -2.352 |
| Rotatable Bond Count | 23.0 |
| Logd | -0.366 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,12aS,14aS,14bR)-8a-[(2S,3R,4S,5S,6R)-5-acetyloxy-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,6,7,8,9,10,12,12a,14,14a-dodecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1714.71 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1714.71 |
| Hydrogen Bond Acceptor Count | 42.0 |
| Molecular Weight | 1715.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 46.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.066243800000012 |
| Inchi | InChI=1S/C77H118O42/c1-26-54(112-67-58(42(88)33(84)23-104-67)116-68-57(41(87)32(83)24-105-68)114-63-50(96)40(86)31(82)22-103-63)49(95)53(99)64(106-26)118-61-60(117-66-52(98)46(92)44(90)35(21-79)110-66)55(108-28(3)81)27(2)107-70(61)119-71(102)77-17-16-72(4,5)18-30(77)29-10-11-37-73(6)14-13-39(74(7,25-80)36(73)12-15-75(37,8)76(29,9)19-38(77)85)111-69-59(48(94)47(93)56(113-69)62(100)101)115-65-51(97)45(91)43(89)34(20-78)109-65/h10,12,25-27,30-35,37-61,63-70,78-79,82-99H,11,13-24H2,1-9H3,(H,100,101)/t26-,27+,30-,31-,32-,33+,34+,35+,37+,38+,39-,40-,41-,42-,43-,44+,45-,46-,47-,48-,49-,50+,51+,52+,53+,54-,55-,56-,57+,58+,59+,60-,61+,63-,64-,65-,66-,67-,68-,69+,70-,73-,74-,75+,76+,77+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H]([C@@](C7=CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)(C)C)C)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Silene Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients