Swietmanin B
PubChem CID: 44613295
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| Compound Synonyms | Swietmanin B, methyl 2-((1S,2S,3R,5R,6R,10S,13S,14R,16S)-3,14-diacetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo(11.3.1.02,11.05,10)heptadec-11-en-16-yl)acetate, methyl 2-[(1S,2S,3R,5R,6R,10S,13S,14R,16S)-3,14-diacetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate, CHEMBL1075766, 1197347-40-2 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl 2-[(1S,2S,3R,5R,6R,10S,13S,14R,16S)-3,14-diacetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C31H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OABBIHOSONBHME-FQDANCEYSA-N |
| Fcsp3 | 0.6451612903225806 |
| Logs | -4.395 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.888 |
| Compound Name | Swietmanin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 570.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.527780902439025 |
| Inchi | InChI=1S/C31H38O10/c1-15(32)39-21-13-30(5)20(11-24(35)41-27(30)17-8-9-38-14-17)18-10-19-26(36)31(6,25(18)21)22(12-23(34)37-7)29(3,4)28(19)40-16(2)33/h8-10,14,19-22,25,27-28H,11-13H2,1-7H3/t19-,20+,21-,22+,25-,27+,28-,30-,31+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@]2([C@@H](CC(=O)O[C@H]2C3=COC=C3)C4=C[C@H]5[C@H](C([C@@H]([C@@]([C@@H]14)(C5=O)C)CC(=O)OC)(C)C)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Khaya Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients