Schisandilactone H
PubChem CID: 46918833
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| Compound Synonyms | Schisandilactone H, (1R,3R,7R,9R,10S,13R,14R,15S,17R,18S,21S,22R,23R,25R,29R)-14,22,23-trihydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo(13.12.1.115,22.01,13.03,7.03,10.017,21.025,29)nonacosane-5,19,24,26-tetrone, (1R,3R,7R,9R,10S,13R,14R,15S,17R,18S,21S,22R,23R,25R,29R)-14,22,23-trihydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,19,24,26-tetrone, CHEMBL1215357 |
|---|---|
| Topological Polar Surface Area | 195.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1R,3R,7R,9R,10S,13R,14R,15S,17R,18S,21S,22R,23R,25R,29R)-14,22,23-trihydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,19,24,26-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C29H36O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJLSZCHBNGDYBO-JVWCCWGQSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -3.745 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.209 |
| Compound Name | Schisandilactone H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.216 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 592.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.055782800000003 |
| Inchi | InChI=1S/C29H36O13/c1-11-17-19(38-20(11)34)28(37)21-24(3,22(35)25(28,4)36)14(31)8-26-9-27-13(6-5-12(26)18(33)29(21,41-17)42-26)23(2,10-30)39-15(27)7-16(32)40-27/h11-13,15,17-19,21,30,33,36-37H,5-10H2,1-4H3/t11-,12+,13-,15+,17+,18+,19-,21+,23-,24-,25-,26-,27+,28-,29+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H]([C@@]3([C@H]4[C@](C(=O)C[C@]56C[C@@]78[C@@H](CC[C@@H]5[C@H]([C@@]4(O2)O6)O)[C@](O[C@@H]7CC(=O)O8)(C)CO)(C(=O)[C@]3(C)O)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