(11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
PubChem CID: 155560418
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| Compound Synonyms | CHEMBL4568170 |
|---|---|
| Topological Polar Surface Area | 551.0 |
| Hydrogen Bond Donor Count | 20.0 |
| Heavy Atom Count | 93.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 36.0 |
| Iupac Name | (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -6.1 |
| Molecular Formula | C58H102O35 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CCNMGXOWQBFREG-UZSUVZAXSA-N |
| Fcsp3 | 0.9827586206896552 |
| Logs | -2.279 |
| Rotatable Bond Count | 32.0 |
| Logd | -0.805 |
| Compound Name | (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1358.62 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1358.62 |
| Hydrogen Bond Acceptor Count | 35.0 |
| Molecular Weight | 1359.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 36.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3196978000000055 |
| Inchi | InChI=1S/C58H102O35/c1-5-6-12-15-25(16-13-10-8-7-9-11-14-17-30(61)62)85-57-50(41(73)33(65)24(4)84-57)92-58-51(93-54-44(76)38(70)32(64)23(3)83-54)49(36(68)26(18-59)86-58)91-56-46(78)40(72)35(67)29(89-56)21-81-53-47(79)42(74)48(27(19-60)87-53)90-55-45(77)39(71)34(66)28(88-55)20-80-52-43(75)37(69)31(63)22(2)82-52/h22-29,31-60,63-79H,5-21H2,1-4H3,(H,61,62)/t22-,23+,24-,25+,26-,27-,28-,29-,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,42-,43-,44-,45-,46-,47-,48-,49+,50-,51-,52-,53-,54+,55+,56+,57+,58+/m1/s1 |
| Smiles | CCCCC[C@@H](CCCCCCCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)O)O)O)O)O)O)O)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Convolvulus Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients