Lancifodilactone L
PubChem CID: 11692566
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| Compound Synonyms | Lancifodilactone L, (1S,3R,7R,10S,12S,13R,15S,17S,18R,21R,22S,23S,25S,29S)-12,18-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo(13.12.1.115,22.01,13.03,7.03,10.017,21.025,29)nonacosane-5,14,19,24-tetrone, (1S,3R,7R,10S,12S,13R,15S,17S,18R,21R,22S,23S,25S,29S)-12,18-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone, CHEMBL509942, 883153-34-2 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,3R,7R,10S,12S,13R,15S,17S,18R,21R,22S,23S,25S,29S)-12,18-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C29H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBGYXAFWYMVSEF-YEAQFZFVSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.393 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.266 |
| Compound Name | Lancifodilactone L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 560.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2148952000000017 |
| Inchi | InChI=1S/C29H36O11/c1-11-16-18-22(26(5,35)23(34)36-18)39-29-19(16)25(4,20(11)32)6-7-27(40-29)10-28-13(8-12(30)17(27)21(29)33)24(2,3)37-14(28)9-15(31)38-28/h11-14,16-19,22,30,35H,6-10H2,1-5H3/t11-,12-,13-,14+,16+,17-,18+,19-,22-,25-,26+,27-,28+,29-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H]3[C@@H]([C@@](C(=O)O3)(C)O)O[C@@]45[C@@H]2[C@@](C1=O)(CC[C@]6(O4)C[C@@]78[C@@H](C[C@@H]([C@H]6C5=O)O)C(O[C@@H]7CC(=O)O8)(C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients