Klyxumine B
PubChem CID: 11270628
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| Compound Synonyms | Klyxumine B, [(1S,2S,3R,6R,7R,8R,9R,13R,14S)-13-Acetyloxy-9,14-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3R,6R,7R,8R,9R,13R,14S)-13-acetyloxy-9,14-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C24H40O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ULRJPFSIVFAPGP-MQBLNODSSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.461 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.493 |
| Compound Name | Klyxumine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 440.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.911077400000001 |
| Inchi | InChI=1S/C24H40O7/c1-13(2)16-9-12-23(6,30-14(3)25)18-17(16)21-22(5,28)10-8-11-24(7,31-15(4)26)20(27)19(18)29-21/h13,16-21,27-28H,8-12H2,1-7H3/t16-,17-,18+,19+,20+,21-,22-,23-,24-/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@@]([C@H]2[C@@H]1[C@@H]3[C@](CCC[C@@]([C@H]([C@H]2O3)O)(C)OC(=O)C)(C)O)(C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schinus Molle (Plant) Rel Props:Source_db:cmaup_ingredients