Symplocososide K
PubChem CID: 44566494
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| Compound Synonyms | symplocososide K, CHEMBL501323 |
|---|---|
| Topological Polar Surface Area | 363.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 91.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2700.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-benzoyloxy-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-acetyloxy-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C67H98O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWFZKYRCCSIIFX-PEMAIWRMSA-N |
| Fcsp3 | 0.7611940298507462 |
| Logs | -3.777 |
| Rotatable Bond Count | 22.0 |
| Logd | 2.957 |
| Compound Name | Symplocososide K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1286.64 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1286.64 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1287.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.325272608791213 |
| Inchi | InChI=1S/C67H98O24/c1-32(2)17-16-18-33(3)27-43(72)87-55-56(91-57(80)35-19-14-13-15-20-35)67(31-70)37(28-62(55,5)6)36-21-22-41-64(9)25-24-42(63(7,8)40(64)23-26-65(41,10)66(36,11)53(78)54(67)79)86-61-52(90-60-48(77)46(75)44(73)38(29-68)84-60)50(83-34(4)71)49(51(89-61)58(81)82-12)88-59-47(76)45(74)39(30-69)85-59/h13-15,17,19-21,27,37-42,44-56,59-61,68-70,73-79H,16,18,22-26,28-31H2,1-12H3/b33-27-/t37-,38+,39-,40-,41+,42-,44+,45-,46-,47+,48+,49-,50-,51-,52+,53-,54+,55-,56-,59-,60-,61+,64-,65+,66-,67-/m0/s1 |
| Smiles | CC(=CCC/C(=C\C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)OC(=O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)CO)OC(=O)C9=CC=CC=C9)/C)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Symplocos Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all