Swietmanin I
PubChem CID: 44613656
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| Compound Synonyms | Swietmanin I, ((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) (E)-2-methylbut-2-enoate, [(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] (E)-2-methylbut-2-enoate, CHEMBL1075776, 1197347-52-6 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| 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] (E)-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C32H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SRTLWTGAXHUNEM-YEEVHOMBSA-N |
| Fcsp3 | 0.5625 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Swietmanin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.252 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 566.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 566.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.192755302439025 |
| Inchi | InChI=1S/C32H38O9/c1-8-17(2)26(35)41-28-29(3,4)22(14-23(33)38-7)31(6)20-9-11-30(5)21(19(20)15-32(28,37)27(31)36)13-24(34)40-25(30)18-10-12-39-16-18/h8,10,12-13,15-16,20,22,25,28,37H,9,11,14H2,1-7H3/b17-8+/t20-,22-,25-,28-,30+,31+,32-/m0/s1 |
| Smiles | C/C=C(\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 | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients