(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-(hydroxymethyl)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]oxyheptadecanoic acid
PubChem CID: 155522276
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4450924 |
|---|---|
| Topological Polar Surface Area | 492.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 84.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| 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,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-(hydroxymethyl)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]oxyheptadecanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -3.9 |
| Molecular Formula | C53H94O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHRPTLQESWEGBR-WPXYAVFASA-N |
| Fcsp3 | 0.981132075471698 |
| Logs | -2.327 |
| Rotatable Bond Count | 31.0 |
| Logd | -0.578 |
| 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-(hydroxymethyl)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]oxyheptadecanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1226.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1226.58 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1227.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.939984800000005 |
| Inchi | InChI=1S/C53H94O31/c1-4-5-6-12-15-24(16-13-10-8-7-9-11-14-17-29(57)58)76-52-46(38(67)31(60)23(3)75-52)83-53-47(84-49-40(69)35(64)30(59)22(2)74-49)45(34(63)26(19-55)78-53)82-51-42(71)37(66)33(62)28(80-51)21-73-48-43(72)39(68)44(27(20-56)79-48)81-50-41(70)36(65)32(61)25(18-54)77-50/h22-28,30-56,59-72H,4-21H2,1-3H3,(H,57,58)/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-/m0/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[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)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