Ceramicine H
PubChem CID: 51041217
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| Compound Synonyms | Ceramicine H, ((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) (E)-2-methylbut-2-enoate, [(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] (E)-2-methylbut-2-enoate, CHEMBL2335026 |
|---|---|
| Topological Polar Surface Area | 86.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| 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] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C31H38O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WFXNVXGYMFFBCW-CUYLWLSHSA-N |
| Fcsp3 | 0.6129032258064516 |
| Logs | -4.944 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.087 |
| Compound Name | Ceramicine H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 506.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.570261800000001 |
| Inchi | InChI=1S/C31H38O6/c1-7-17(2)27(34)37-23-14-21-30(5,20-9-8-19(29(20,23)4)18-11-13-35-15-18)26(33)24-25-28(3,16-36-24)12-10-22(32)31(21,25)6/h7,9-13,15,19,21,23-26,33H,8,14,16H2,1-6H3/b17-7+/t19-,21-,23-,24+,25-,26+,28-,29-,30-,31-/m0/s1 |
| Smiles | C/C=C(\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 | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chisocheton Ceramicus (Plant) Rel Props:Source_db:cmaup_ingredients