Ceramicines C
PubChem CID: 42609929
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Ceramicine C, ceramicines C, CHEMBL457713 |
|---|---|
| Topological Polar Surface Area | 86.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,4S,5S,6S,10R,11S,12R,15R,19S)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-4-yl] 2-methylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C30H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KVENECVQNDUZLK-GAEFUUMCSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.882 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.125 |
| Compound Name | Ceramicines C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 492.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3411721777777785 |
| Inchi | InChI=1S/C30H36O6/c1-16(2)26(33)36-22-13-20-29(5,19-8-7-18(28(19,22)4)17-10-12-34-14-17)25(32)23-24-27(3,15-35-23)11-9-21(31)30(20,24)6/h8-12,14,18,20,22-25,32H,1,7,13,15H2,2-6H3/t18-,20-,22-,23+,24-,25+,27-,28-,29-,30-/m0/s1 |
| Smiles | CC(=C)C(=O)O[C@H]1C[C@@H]2[C@@]3([C@H]4[C@H]([C@H]([C@]2(C5=CC[C@H]([C@]15C)C6=COC=C6)C)O)OC[C@@]4(C=CC3=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chisocheton Ceramicus (Plant) Rel Props:Source_db:cmaup_ingredients