Schisandilactone C
PubChem CID: 46918731
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| Compound Synonyms | Schisandilactone C, (1S,3R,7R,10S,12S,13R,15S,16R,17R,18R,21R,22S,24R,26S)-12,15,17-trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo(13.13.1.01,13.03,7.03,10.016,26.017,24.018,22)nonacosane-5,14,20,25-tetrone, (1S,3R,7R,10S,12S,13R,15S,16R,17R,18R,21R,22S,24R,26S)-12,15,17-trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.01,13.03,7.03,10.016,26.017,24.018,22]nonacosane-5,14,20,25-tetrone, CHEMBL1215352 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,3R,7R,10S,12S,13R,15S,16R,17R,18R,21R,22S,24R,26S)-12,15,17-trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.01,13.03,7.03,10.016,26.017,24.018,22]nonacosane-5,14,20,25-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C29H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYVYPEFXUBNMRW-CXRBHNQYSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.343 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.882 |
| Compound Name | Schisandilactone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 576.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.646289000000002 |
| Inchi | InChI=1S/C29H36O12/c1-11-17-19(37-20(11)33)28(35)21-24(4,22(34)25(28,5)40-17)6-7-26-10-27-13(23(2,3)38-14(27)9-15(31)39-27)8-12(30)16(26)18(32)29(21,36)41-26/h11-14,16-17,19,21,30,35-36H,6-10H2,1-5H3/t11-,12+,13+,14-,16+,17+,19-,21-,24+,25+,26+,27-,28+,29-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2[C@H]([C@@]3([C@H]4[C@](CC[C@]56C[C@@]78[C@@H](C[C@@H]([C@H]5C(=O)[C@]4(O6)O)O)C(O[C@@H]7CC(=O)O8)(C)C)(C(=O)[C@@]3(O2)C)C)O)OC1=O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients