Lancifodilactone J
PubChem CID: 11657186
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| Compound Synonyms | Lancifodilactone J, ((1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-((2R)-4-methyl-5-oxo-2H-furan-2-yl)-5,14,19-trioxo-4,8,23-trioxahexacyclo(13.7.1.01,13.03,7.03,10.016,20)tricosan-12-yl) acetate, [(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosan-12-yl] acetate, CHEMBL510575, 883153-32-0 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosan-12-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C31H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RXNQFRVLPNMCHU-VJZLCUFQSA-N |
| Fcsp3 | 0.7741935483870968 |
| Logs | -4.374 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.833 |
| Compound Name | Lancifodilactone J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 586.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9973308000000025 |
| Inchi | InChI=1S/C31H38O11/c1-13-9-16(39-26(13)36)21-14(2)24(34)28(6)7-8-29-12-30-18(27(4,5)40-19(30)11-20(33)41-30)10-17(38-15(3)32)22(29)25(35)31(37,42-29)23(21)28/h9,14,16-19,21-23,37H,7-8,10-12H2,1-6H3/t14-,16-,17-,18-,19+,21+,22-,23-,28-,29-,30+,31-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]2[C@@](C1=O)(CC[C@]34C[C@@]56[C@@H](C[C@@H]([C@H]3C(=O)[C@]2(O4)O)OC(=O)C)C(O[C@@H]5CC(=O)O6)(C)C)C)[C@@H]7C=C(C(=O)O7)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients