Schisandilactone F
PubChem CID: 46918831
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| Compound Synonyms | Schisandilactone F, (1S,3R,7R,10S,12R,13R,15S,16R,17R,18R,20S)-12,15,17,18-tetrahydroxy-9,9,18,20-tetramethyl-17-((2S)-4-methyl-5-oxo-2H-furan-2-yl)-4,8,23-trioxahexacyclo(13.7.1.01,13.03,7.03,10.016,20)tricosane-5,14,19-trione, (1S,3R,7R,10S,12R,13R,15S,16R,17R,18R,20S)-12,15,17,18-tetrahydroxy-9,9,18,20-tetramethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,14,19-trione, CHEMBL1215355 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,3R,7R,10S,12R,13R,15S,16R,17R,18R,20S)-12,15,17,18-tetrahydroxy-9,9,18,20-tetramethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,14,19-trione |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C29H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQMIOJYHXMZMSW-VCRLAHENSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -3.776 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.792 |
| Compound Name | Schisandilactone F |
| 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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4479890000000033 |
| Inchi | InChI=1S/C29H36O12/c1-12-8-16(38-20(12)33)28(36)21-24(4,22(34)25(28,5)35)6-7-26-11-27-14(23(2,3)39-15(27)10-17(31)40-27)9-13(30)18(26)19(32)29(21,37)41-26/h8,13-16,18,21,30,35-37H,6-7,9-11H2,1-5H3/t13-,14+,15-,16+,18+,21-,24+,25+,26+,27-,28+,29-/m1/s1 |
| Smiles | CC1=C[C@H](OC1=O)[C@@]2([C@H]3[C@](CC[C@]45C[C@@]67[C@@H](C[C@H]([C@H]4C(=O)[C@]3(O5)O)O)C(O[C@@H]6CC(=O)O7)(C)C)(C(=O)[C@]2(C)O)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients