[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-octanoyloxy-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] octanoate
PubChem CID: 118716654
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| Compound Synonyms | CHEMBL3342761 |
|---|---|
| Topological Polar Surface Area | 333.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 86.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1960.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | [(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-octanoyloxy-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] octanoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C62H108O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZQZNQYSOWUCIZ-XCHASAEZSA-N |
| Fcsp3 | 0.9516129032258064 |
| Logs | -4.845 |
| Rotatable Bond Count | 26.0 |
| Logd | 4.641 |
| Compound Name | [(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-octanoyloxy-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] octanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1236.72 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1236.72 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1237.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.628736399999994 |
| Inchi | InChI=1S/C62H108O24/c1-9-12-15-20-26-31-40(63)80-51-36(6)76-59(49(72)47(51)70)83-53-38(8)78-62(57(82-42(65)33-27-21-16-13-10-2)56(53)86-58-48(71)45(68)43(66)34(4)74-58)84-52-37(7)77-60-50(73)54(52)81-41(64)32-28-23-19-17-18-22-25-30-39(29-24-14-11-3)79-61-55(85-60)46(69)44(67)35(5)75-61/h34-39,43-62,66-73H,9-33H2,1-8H3/t34-,35+,36-,37-,38-,39-,43-,44-,45+,46-,47-,48+,49+,50+,51-,52-,53-,54-,55+,56+,57+,58-,59-,60-,61-,62-/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)CCCCCCC)O[C@H]4[C@@H](O[C@@H]5[C@@H]([C@@H]4OC(=O)CCCCCCCCC[C@@H](O[C@H]6[C@H](O5)[C@H]([C@H]([C@H](O6)C)O)O)CCCCC)O)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