Swietmanin G
PubChem CID: 44613546
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| Compound Synonyms | Swietmanin G, ((1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo(11.3.1.02,11.05,10)heptadeca-9,11-dien-14-yl) 2-methylpropanoate, [(1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylpropanoate, CHEMBL1075775, 1197347-49-1 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylpropanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C31H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | USKVDUCITOILPU-AMPYYUHWSA-N |
| Fcsp3 | 0.6129032258064516 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Swietmanin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.252 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 554.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 554.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.026043200000002 |
| Inchi | InChI=1S/C31H38O9/c1-16(2)25(34)40-27-28(3,4)21(13-22(32)37-7)30(6)19-8-10-29(5)20(18(19)14-31(27,36)26(30)35)12-23(33)39-24(29)17-9-11-38-15-17/h9,11-12,14-16,19,21,24,27,36H,8,10,13H2,1-7H3/t19-,21-,24-,27-,29+,30+,31-/m0/s1 |
| Smiles | CC(C)C(=O)O[C@@H]1[C@@]2(C=C3[C@H](CC[C@@]4(C3=CC(=O)O[C@H]4C5=COC=C5)C)[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients