Ceramicines B
PubChem CID: 42609928
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| Compound Synonyms | ceramicines B, (1R,2S,5S,6R,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)nonadeca-8,16-dien-18-one, (1R,2S,5S,6R,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]nonadeca-8,16-dien-18-one, CHEMBL515208 |
|---|---|
| Topological Polar Surface Area | 59.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 861.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,5S,6R,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]nonadeca-8,16-dien-18-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C26H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AEPJQKVEJDKGIZ-RTBHCFDSSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -4.763 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.0 |
| Compound Name | Ceramicines B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.912468933333334 |
| Inchi | InChI=1S/C26H32O4/c1-23-10-8-19(27)26(4)18-7-11-24(2)16(15-9-12-29-13-15)5-6-17(24)25(18,3)22(28)20(21(23)26)30-14-23/h6,8-10,12-13,16,18,20-22,28H,5,7,11,14H2,1-4H3/t16-,18-,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(C1=CC[C@H]2C6=COC=C6)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