(11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4-[(2S,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]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]oxyheptadecanoic acid
PubChem CID: 155537246
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| Compound Synonyms | CHEMBL4474786 |
|---|---|
| Topological Polar Surface Area | 472.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 83.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4-[(2S,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]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]oxyheptadecanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -3.4 |
| Molecular Formula | C53H94O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXPZLXKFQLNPBG-LWJJMUDOSA-N |
| Fcsp3 | 0.981132075471698 |
| Logs | -2.411 |
| Rotatable Bond Count | 30.0 |
| Logd | 0.081 |
| Compound Name | (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4-[(2S,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]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]oxyheptadecanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1210.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1210.58 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1211.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2217910000000054 |
| Inchi | InChI=1S/C53H94O30/c1-5-6-7-13-16-25(17-14-11-9-8-10-12-15-18-29(56)57)76-52-46(38(66)32(60)24(4)75-52)82-53-47(83-49-41(69)36(64)31(59)23(3)74-49)45(34(62)26(19-54)77-53)81-51-43(71)39(67)44(27(20-55)78-51)80-50-42(70)37(65)33(61)28(79-50)21-72-48-40(68)35(63)30(58)22(2)73-48/h22-28,30-55,58-71H,5-21H2,1-4H3,(H,56,57)/t22-,23+,24-,25+,26-,27-,28-,30+,31+,32+,33-,34-,35+,36-,37+,38+,39-,40-,41-,42-,43-,44-,45+,46-,47-,48-,49+,50+,51+,52+,53+/m1/s1 |
| Smiles | CCCCCC[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)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)C)O)O)O)O)O)O)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Convolvulus Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients