Kadcoccilactone J
PubChem CID: 44567837
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| Compound Synonyms | Kadcoccilactone J, CHEMBL504449 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S,24R)-11,13,24-trihydroxy-7,21,21-trimethyl-8-(4-methyl-5-oxo-2H-furan-2-yl)-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-17-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C28H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QVDSQJYLZJYHMK-KILDTERBSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.842 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.315 |
| Compound Name | Kadcoccilactone J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 532.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.981533200000001 |
| Inchi | InChI=1S/C28H36O10/c1-11-5-15(34-23(11)32)21-12(2)13-6-19-28(36-19)22-14(29)7-16-24(3,4)35-18-8-20(31)37-26(16,18)10-25(22,33)9-17(30)27(13,28)38-21/h5,12-19,21-22,29-30,33H,6-10H2,1-4H3/t12-,13+,14+,15?,16-,17-,18+,19-,21-,22+,25-,26+,27+,28+/m0/s1 |
| Smiles | C[C@H]1[C@H]2C[C@H]3[C@@]4([C@@]2([C@H](C[C@]5([C@H]4[C@@H](C[C@@H]6[C@]7(C5)[C@@H](CC(=O)O7)OC6(C)C)O)O)O)O[C@@H]1C8C=C(C(=O)O8)C)O3 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients