Crotonkinin C
PubChem CID: 71578722
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| Compound Synonyms | crotonkinin C, (1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-14-formyl-5,9-dimethyltetracyclo(11.2.1.01,10.04,9)hexadec-14-ene-5-carboxylic acid, (1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid, CHEMBL2337579 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C22H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UKKLQQNAXRBSIP-JKYGVMPDSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.36 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.201 |
| Compound Name | Crotonkinin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.361057400000001 |
| Inchi | InChI=1S/C22H30O5/c1-13(24)27-16-9-14-10-22(11-15(14)12-23)8-5-17-20(2,18(16)22)6-4-7-21(17,3)19(25)26/h11-12,14,16-18H,4-10H2,1-3H3,(H,25,26)/t14-,16+,17+,18+,20-,21+,22+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(CCC[C@]([C@H]4CC3)(C)C(=O)O)C)C=C2C=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients