Crotonkinin D
PubChem CID: 71578802
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | crotonkinin D, (1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo(11.2.1.01,10.04,9)hexadec-14-ene-14-carboxylic acid, (1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid, CHEMBL2337580 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C24H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ONGLJJBMKPIZJW-MKWYICQCSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -3.425 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.602 |
| Compound Name | Crotonkinin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.955786000000001 |
| Inchi | InChI=1S/C24H34O6/c1-14(25)29-13-22(3)7-5-8-23(4)19(22)6-9-24-11-16(17(12-24)21(27)28)10-18(20(23)24)30-15(2)26/h12,16,18-20H,5-11,13H2,1-4H3,(H,27,28)/t16-,18+,19-,20+,22-,23-,24+/m1/s1 |
| Smiles | CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2[C@H](C[C@H](C3)C(=C4)C(=O)O)OC(=O)C)C)C |
| 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