Schisandilactone G
PubChem CID: 46918832
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| Compound Synonyms | Schisandilactone G, (1R,3R,7R,9R,10S,13S,14R,15S,17R,18S,21R,22S,23R,25R,29S)-14,23-dihydroxy-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,13S,14R,15S,17R,18S,21R,22S,23R,25R,29S)-14,23-dihydroxy-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, CHEMBL1215356 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1R,3R,7R,9R,10S,13S,14R,15S,17R,18S,21R,22S,23R,25R,29S)-14,23-dihydroxy-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 | -1.2 |
| Molecular Formula | C29H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZGUYNIIFXPYCNB-NOHFOAMSSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.26 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.124 |
| Compound Name | Schisandilactone G |
| 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 | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.624389000000002 |
| Inchi | InChI=1S/C29H36O12/c1-11-18-19(37-22(11)34)17-20-25(3,23(35)26(17,4)36)14(31)8-27-9-28-13(6-5-12(27)21(33)29(20,40-18)41-27)24(2,10-30)38-15(28)7-16(32)39-28/h11-13,15,17-21,30,33,36H,5-10H2,1-4H3/t11-,12-,13-,15+,17+,18+,19+,20-,21+,24-,25-,26+,27-,28+,29-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H]([C@@H]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)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