[(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,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] octanoate
PubChem CID: 118716656
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| Compound Synonyms | CHEMBL3342763 |
|---|---|
| Topological Polar Surface Area | 353.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 87.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1970.0 |
| 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,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] octanoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C62H108O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFIYLJOTFZEAHC-RYZYQEKMSA-N |
| Fcsp3 | 0.9516129032258064 |
| Logs | -4.434 |
| Rotatable Bond Count | 27.0 |
| Logd | 4.472 |
| 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,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] octanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1252.72 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1252.72 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1253.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.346930199999994 |
| Inchi | InChI=1S/C62H108O25/c1-8-11-14-19-25-30-40(64)81-51-35(5)76-58(49(73)47(51)71)84-53-37(7)78-62(57(83-42(66)32-26-20-15-12-9-2)56(53)87-59-48(72)45(69)44(68)39(33-63)80-59)85-52-36(6)77-60-50(74)54(52)82-41(65)31-27-22-18-16-17-21-24-29-38(28-23-13-10-3)79-61-55(86-60)46(70)43(67)34(4)75-61/h34-39,43-63,67-74H,8-33H2,1-7H3/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+/m1/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)CO)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