Crotonkinin B
PubChem CID: 71717696
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| Compound Synonyms | Crotonkinin B, (1R,4R,5R,9S,10R,13R,16S)-14-Formyl-5-(hydroxymethyl)-5,9-dimethyltetracyclo(11.2.1.0,.0,)hexadec-14-en-16-yl acetic acid, (1R,4R,5R,9S,10R,13R,16S)-14-Formyl-5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0,.0,]hexadec-14-en-16-yl acetic acid, CHEMBL2337578, 1006383-56-7 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,4R,5R,9S,10R,11R,13S)-14-formyl-5-(hydroxymethyl)-5,9-dimethyl-11-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C22H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IZEWXSNCLIVJKF-HGMIMVGUSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.0 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.668 |
| Compound Name | Crotonkinin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 360.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3247628 |
| Inchi | InChI=1S/C22H32O4/c1-14(25)26-17-9-15-10-22(11-16(15)12-23)8-5-18-20(2,13-24)6-4-7-21(18,3)19(17)22/h11-12,15,17-19,24H,4-10,13H2,1-3H3/t15-,17-,18+,19-,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)CO)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