Ceramicine J
PubChem CID: 71717014
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| Compound Synonyms | Ceramicine J, (1R,2S,5S,6R,9R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo(10.6.1.02,10.05,9.015,19)nonadec-16-ene-8,18-dione, (1R,2S,5S,6R,9R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-16-ene-8,18-dione, CHEMBL2335028 |
|---|---|
| Topological Polar Surface Area | 76.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 881.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,5S,6R,9R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-16-ene-8,18-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C26H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WETZKRVINBGRBT-CESHVPDDSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -4.153 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.832 |
| Compound Name | Ceramicine J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.478484238709679 |
| Inchi | InChI=1S/C26H32O5/c1-23-8-6-18(28)25(3)17-5-9-24(2)15(14-7-10-30-12-14)11-16(27)20(24)26(17,4)22(29)19(21(23)25)31-13-23/h6-8,10,12,15,17,19-22,29H,5,9,11,13H2,1-4H3/t15-,17+,19+,20+,21-,22+,23-,24-,25-,26+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]4([C@H]5[C@H]([C@H]([C@]3([C@@H]1C(=O)C[C@H]2C6=COC=C6)C)O)OC[C@@]5(C=CC4=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chisocheton Ceramicus (Plant) Rel Props:Source_db:cmaup_ingredients