Ceramicines D
PubChem CID: 42609930
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| Compound Synonyms | Ceramicine D, ceramicines D, CHEMBL515521 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 992.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,5S,6R,10R,11S,12R,15R,19S)-11-hydroxy-1,5,10,15-tetramethyl-6-(5-oxo-2H-furan-4-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-18-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C26H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SWPKSGIYBUJJSC-KMDLMYSPSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -4.508 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.58 |
| Compound Name | Ceramicines D |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.415829400000001 |
| Inchi | InChI=1S/C26H32O5/c1-23-10-8-18(27)26(4)17-7-11-24(2)15(14-9-12-30-22(14)29)5-6-16(24)25(17,3)21(28)19(20(23)26)31-13-23/h6,8-10,15,17,19-21,28H,5,7,11-13H2,1-4H3/t15-,17-,19+,20-,21+,23-,24-,25-,26-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]4([C@H]5[C@H]([C@H]([C@]3(C1=CC[C@H]2C6=CCOC6=O)C)O)OC[C@@]5(C=CC4=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