Swietmanin F
PubChem CID: 44613545
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| Compound Synonyms | Swietmanin F, methyl 2-((1R,2S,5R,6R,9R,13R,14S,16S)-14-acetyloxy-6-(furan-3-yl)-9,13-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo(11.3.1.02,11.05,10)heptadec-10-en-16-yl)acetate, methyl 2-[(1R,2S,5R,6R,9R,13R,14S,16S)-14-acetyloxy-6-(furan-3-yl)-9,13-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate, CHEMBL1081216, 1197347-47-9 |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl 2-[(1R,2S,5R,6R,9R,13R,14S,16S)-14-acetyloxy-6-(furan-3-yl)-9,13-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Is Pains | False |
| Molecular Formula | C29H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUINYLXAGLBDRX-KYRJBULHSA-N |
| Fcsp3 | 0.6551724137931034 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Swietmanin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.231 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 544.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 544.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.854073194871797 |
| Inchi | InChI=1S/C29H36O10/c1-14(30)38-25-26(2,3)18(11-19(31)36-6)28(5)17-7-9-27(4)20(16(17)12-29(25,35)24(28)34)21(32)23(33)39-22(27)15-8-10-37-13-15/h8,10,13,17-18,21-22,25,32,35H,7,9,11-12H2,1-6H3/t17-,18-,21+,22-,25-,27+,28+,29-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@]2(CC3=C4[C@H](C(=O)O[C@H]([C@@]4(CC[C@@H]3[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C)C)C5=COC=C5)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients