[(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] octanoate
PubChem CID: 118716651
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| Compound Synonyms | CHEMBL3342758 |
|---|---|
| Topological Polar Surface Area | 339.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 86.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2040.0 |
| 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] octanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C61H104O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULHBQMNMEGBFKP-ZEBKWYSNSA-N |
| Fcsp3 | 0.9344262295081968 |
| Logs | -4.83 |
| Rotatable Bond Count | 24.0 |
| Logd | 4.363 |
| 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] octanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1236.69 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1236.69 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1237.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.117863599999996 |
| Inchi | InChI=1S/C61H104O25/c1-11-14-16-20-25-29-39(63)80-48-34(7)75-58(46(70)44(48)68)84-50-36(9)77-61(55(82-56(72)31(4)13-3)53(50)85-57-45(69)43(67)41(65)32(5)73-57)83-49-35(8)76-59-52(47(49)71)81-40(64)30-26-22-19-17-18-21-24-28-38(27-23-15-12-2)79-60-54(86-59)51(78-37(10)62)42(66)33(6)74-60/h31-36,38,41-55,57-61,65-71H,11-30H2,1-10H3/t31-,32-,33+,34-,35-,36-,38-,41-,42-,43+,44-,45+,46+,47+,48-,49-,50-,51-,52+,53+,54+,55+,57-,58-,59-,60-,61-/m0/s1 |
| Smiles | CCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)O)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)OC(=O)[C@@H](C)CC)O[C@H]4[C@@H](O[C@@H]5[C@@H]([C@@H]4O)OC(=O)CCCCCCCCC[C@@H](O[C@H]6[C@H](O5)[C@H]([C@H]([C@H](O6)C)O)OC(=O)C)CCCCC)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Aquatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all