7-Oxokhivorin
PubChem CID: 71718205
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| Compound Synonyms | 7-Oxokhivorin, CHEMBL2332196 |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,4S,7R,8S,11R,12S,13S,15R,17S)-13-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,19-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-15-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C30H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKFXPERBVFYFMS-VUUTWSBUSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.93 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.958 |
| Compound Name | 7-Oxokhivorin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 542.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.256046794871796 |
| Inchi | InChI=1S/C30H38O9/c1-15(31)36-21-13-22(37-16(2)32)28(6)18-8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,39-24)29(18,7)20(33)12-19(28)26(21,3)4/h9,11,14,18-19,21-24H,8,10,12-13H2,1-7H3/t18-,19+,21-,22+,23-,24-,27+,28-,29+,30-/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H](C([C@H]2[C@]1([C@H]3CC[C@]4([C@H](OC(=O)[C@@H]5[C@@]4([C@@]3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Khaya Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients