[(2S,3R,4S,5R,6S)-6-[(2S,3S,4R,5R,6S)-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-26-acetyloxy-7,25-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] hexanoate
PubChem CID: 118716650
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| Compound Synonyms | CHEMBL3342757 |
|---|---|
| Topological Polar Surface Area | 339.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 84.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2000.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | [(2S,3R,4S,5R,6S)-6-[(2S,3S,4R,5R,6S)-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-26-acetyloxy-7,25-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] hexanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C59H100O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QINFXRPGVZXHMZ-RFVMSSSVSA-N |
| Fcsp3 | 0.9322033898305084 |
| Logs | -4.726 |
| Rotatable Bond Count | 22.0 |
| Logd | 4.17 |
| Compound Name | [(2S,3R,4S,5R,6S)-6-[(2S,3S,4R,5R,6S)-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-26-acetyloxy-7,25-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] hexanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1208.66 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1208.66 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1209.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.389228799999998 |
| Inchi | InChI=1S/C59H100O25/c1-11-14-21-25-36-26-23-19-17-16-18-20-24-28-38(62)79-50-45(69)47(33(8)74-57(50)84-52-49(76-35(10)60)40(64)31(6)72-58(52)77-36)81-59-53(80-54(70)29(4)13-3)51(83-55-43(67)41(65)39(63)30(5)71-55)48(34(9)75-59)82-56-44(68)42(66)46(32(7)73-56)78-37(61)27-22-15-12-2/h29-34,36,39-53,55-59,63-69H,11-28H2,1-10H3/t29-,30-,31+,32-,33-,34-,36-,39-,40-,41+,42-,43+,44+,45+,46-,47-,48-,49-,50+,51+,52+,53+,55-,56-,57-,58-,59-/m0/s1 |
| Smiles | CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@@H]3[C@H]([C@H]([C@H](O[C@H]3O1)C)O)OC(=O)C)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)CCCCC)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)OC(=O)[C@@H](C)CC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Aquatica (Plant) Rel Props:Source_db:npass_chem_all