Kuguacin E
PubChem CID: 24814301
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Kuguacin E, 1009344-06-2, (1R,4S,5S,8R,9R,12R,13S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-((2R)-4-oxopentan-2-yl)-18-oxapentacyclo(10.5.2.01,13.04,12.05,9)nonadecan-3-one, (1R,4S,5S,8R,9R,12R,13S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecan-3-one, CHEMBL3264666, DTXSID001047952 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4S,5S,8R,9R,12R,13S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C27H42O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FGMDCYOFHYPQLK-BDLUGEFISA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.472 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.944 |
| Compound Name | Kuguacin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 430.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.957899800000002 |
| Inchi | InChI=1S/C27H42O4/c1-16(13-17(2)28)18-9-10-25(6)22-19(29)14-27-20(7-8-21(30)23(27,3)4)26(22,15-31-27)12-11-24(18,25)5/h16,18,20-22,30H,7-15H2,1-6H3/t16-,18-,20+,21+,22+,24-,25+,26-,27-/m1/s1 |
| Smiles | C[C@H](CC(=O)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C(=O)C[C@]5([C@H]3CC[C@@H](C5(C)C)O)OC4)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:cmaup_ingredients