Swietmanin C
PubChem CID: 44613426
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| Compound Synonyms | Swietmanin C, methyl 2-((1S,2S,3R,5R,6R,10S,13S,14R,16S)-3-acetyloxy-6-(furan-3-yl)-14-hydroxy-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-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate, CHEMBL1075767, 1197347-42-4 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| 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-acetyloxy-6-(furan-3-yl)-14-hydroxy-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 | 1.9 |
| Molecular Formula | C29H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXCLSQHGURWPTH-ROVGKIKZSA-N |
| Fcsp3 | 0.6551724137931034 |
| Logs | -5.175 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.905 |
| Compound Name | Swietmanin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 528.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.047176021052633 |
| Inchi | InChI=1S/C29H36O9/c1-14(30)37-19-12-28(4)18(10-22(32)38-26(28)15-7-8-36-13-15)16-9-17-24(33)27(2,3)20(11-21(31)35-6)29(5,23(16)19)25(17)34/h7-9,13,17-20,23-24,26,33H,10-12H2,1-6H3/t17-,18-,19+,20-,23+,24+,26-,28+,29-/m0/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)O)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