(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]oxyheptadecanoic acid
PubChem CID: 155524339
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| Compound Synonyms | CHEMBL4456143 |
|---|---|
| Topological Polar Surface Area | 551.0 |
| Hydrogen Bond Donor Count | 20.0 |
| Heavy Atom Count | 94.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2180.0 |
| 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]oxyheptadecanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -5.6 |
| Molecular Formula | C59H104O35 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDKGASXGJJZYDL-CAVDHKNRSA-N |
| Fcsp3 | 0.9830508474576272 |
| Logs | -2.283 |
| Rotatable Bond Count | 33.0 |
| Logd | -0.58 |
| 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]oxyheptadecanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1372.64 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1372.64 |
| Hydrogen Bond Acceptor Count | 35.0 |
| Molecular Weight | 1373.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 36.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6808652000000075 |
| Inchi | InChI=1S/C59H104O35/c1-5-6-7-13-16-26(17-14-11-9-8-10-12-15-18-31(62)63)86-58-51(42(74)34(66)25(4)85-58)93-59-52(94-55-45(77)39(71)33(65)24(3)84-55)50(37(69)27(19-60)87-59)92-57-47(79)41(73)36(68)30(90-57)22-82-54-48(80)43(75)49(28(20-61)88-54)91-56-46(78)40(72)35(67)29(89-56)21-81-53-44(76)38(70)32(64)23(2)83-53/h23-30,32-61,64-80H,5-22H2,1-4H3,(H,62,63)/t23-,24+,25-,26+,27-,28-,29-,30-,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+,59+/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[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