(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]oxyhexadecanoic acid
PubChem CID: 155515612
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| Compound Synonyms | CHEMBL4442281 |
|---|---|
| Topological Polar Surface Area | 472.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 82.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1850.0 |
| 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]oxyhexadecanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -3.9 |
| Molecular Formula | C52H92O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UFMMKVPVHWNISO-RPOBPUOISA-N |
| Fcsp3 | 0.9807692307692308 |
| Logs | -2.394 |
| Rotatable Bond Count | 29.0 |
| Logd | -0.17 |
| 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]oxyhexadecanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1196.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1196.57 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1197.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.860623600000005 |
| Inchi | InChI=1S/C52H92O30/c1-5-6-12-15-24(16-13-10-8-7-9-11-14-17-28(55)56)75-51-45(37(65)31(59)23(4)74-51)81-52-46(82-48-40(68)35(63)30(58)22(3)73-48)44(33(61)25(18-53)76-52)80-50-42(70)38(66)43(26(19-54)77-50)79-49-41(69)36(64)32(60)27(78-49)20-71-47-39(67)34(62)29(57)21(2)72-47/h21-27,29-54,57-70H,5-20H2,1-4H3,(H,55,56)/t21-,22+,23-,24+,25-,26-,27-,29+,30+,31+,32-,33-,34+,35-,36+,37+,38-,39-,40-,41-,42-,43-,44+,45-,46-,47-,48+,49+,50+,51+,52+/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)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