Swietmanin E
PubChem CID: 44613544
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| Compound Synonyms | Swietmanin E, ((1R,2S,5R,6R,9R,13R,14S,16S)-6-(furan-3-yl)-9,13-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo(11.3.1.02,11.05,10)heptadec-10-en-14-yl) (E)-2-methylbut-2-enoate, [(1R,2S,5R,6R,9R,13R,14S,16S)-6-(furan-3-yl)-9,13-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate, CHEMBL1075771, 1197347-45-7 |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,5R,6R,9R,13R,14S,16S)-6-(furan-3-yl)-9,13-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Is Pains | False |
| Molecular Formula | C32H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RXMGRXIKBAZANJ-FNYDSEDVSA-N |
| Fcsp3 | 0.625 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Swietmanin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.262 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 584.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 584.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.785699638095239 |
| Inchi | InChI=1S/C32H40O10/c1-8-16(2)25(35)42-28-29(3,4)20(13-21(33)39-7)31(6)19-9-11-30(5)22(18(19)14-32(28,38)27(31)37)23(34)26(36)41-24(30)17-10-12-40-15-17/h8,10,12,15,19-20,23-24,28,34,38H,9,11,13-14H2,1-7H3/b16-8+/t19-,20-,23+,24-,28-,30+,31+,32-/m0/s1 |
| Smiles | C/C=C(\C)/C(=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 | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients