1,3,7-Trideacetyl khivorin
PubChem CID: 46878932
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| Compound Synonyms | 1,3,7-trideacetyl khivorin, CHEMBL1079815 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 875.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,4S,7S,8S,11R,12S,13S,15R,17S,19R)-7-(furan-3-yl)-13,15,19-trihydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-5-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C26H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MGQUMSFBIYXTTE-IVSJWCEBSA-N |
| Fcsp3 | 0.8076923076923077 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 1,3,7-Trideacetyl khivorin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.246 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 460.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 460.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.505636612121213 |
| Inchi | InChI=1S/C26H36O7/c1-22(2)15-10-18(29)25(5)14(24(15,4)17(28)11-16(22)27)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)33-20/h7,9,12,14-20,27-29H,6,8,10-11H2,1-5H3/t14-,15+,16-,17+,18-,19+,20-,23+,24-,25+,26-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]4([C@@H](C[C@H]([C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)O)C([C@@H](C[C@@H]4O)O)(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients