Tricolorin J
PubChem CID: 44575283
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| Compound Synonyms | tricolorin J, CHEMBL505421 |
|---|---|
| Topological Polar Surface Area | 447.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 98.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 32.0 |
| Iupac Name | [(1R,3S,5R,6S,7S,8R,10S,12R,13S,14S,15R,27S,29R,31R,32R,33S)-6,7,13,14,32,33-hexahydroxy-12,31-dimethyl-17-oxo-27-pentyl-2,4,9,11,16,28,30-heptaoxatetracyclo[27.4.0.03,8.010,15]tritriacontan-5-yl]methyl (11R)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C68H120O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QWUWLJGWZIRUIL-XAQZKAGSSA-N |
| Fcsp3 | 0.9705882352941176 |
| Logs | -3.444 |
| Rotatable Bond Count | 28.0 |
| Logd | 4.051 |
| Compound Name | Tricolorin J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1416.79 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1416.79 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1417.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.232303599999998 |
| Inchi | InChI=1S/C68H120O30/c1-7-9-21-27-39(90-64-59(53(80)47(74)36(4)87-64)97-67-61(55(82)49(76)41(33-69)92-67)95-63-57(84)51(78)45(72)35(3)86-63)29-23-17-13-11-15-19-25-31-43(70)85-34-42-50(77)56(83)62-68(93-42)98-60-54(81)48(75)37(5)88-65(60)91-40(28-22-10-8-2)30-24-18-14-12-16-20-26-32-44(71)94-58-52(79)46(73)38(6)89-66(58)96-62/h35-42,45-69,72-84H,7-34H2,1-6H3/t35-,36-,37-,38-,39-,40+,41-,42-,45-,46-,47+,48+,49-,50-,51+,52+,53+,54+,55+,56+,57-,58-,59-,60-,61-,62-,63+,64+,65+,66+,67+,68+/m1/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]3O[C@@H]4[C@H]([C@H]([C@H](O[C@H]4O1)C)O)O)COC(=O)CCCCCCCCC[C@@H](CCCCC)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)C)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)O)O)O)O)C)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients