Swietmanin A
PubChem CID: 44613294
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| Compound Synonyms | Swietmanin A, ((1S,2S,3R,5R,6R,10S,13S,14R,16S)-3-acetyloxy-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo(11.3.1.02,11.05,10)heptadec-11-en-14-yl) 2-methylpropanoate, [(1S,2S,3R,5R,6R,10S,13S,14R,16S)-3-acetyloxy-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylpropanoate, CHEMBL1075765, 1197347-38-8 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3R,5R,6R,10S,13S,14R,16S)-3-acetyloxy-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylpropanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Is Pains | False |
| Molecular Formula | C33H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ROCPSWBBLOSTQC-ZINDYMPQSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Swietmanin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.278 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 598.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 598.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.286718311627908 |
| Inchi | InChI=1S/C33H42O10/c1-16(2)30(38)43-29-20-11-19-21-12-25(36)42-28(18-9-10-40-15-18)32(21,6)14-22(41-17(3)34)26(19)33(7,27(20)37)23(31(29,4)5)13-24(35)39-8/h9-11,15-16,20-23,26,28-29H,12-14H2,1-8H3/t20-,21+,22-,23+,26-,28+,29-,32-,33+/m1/s1 |
| Smiles | CC(C)C(=O)O[C@@H]1[C@@H]2C=C3[C@@H]4CC(=O)O[C@H]([C@@]4(C[C@H]([C@@H]3[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C)OC(=O)C)C)C5=COC=C5 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients