Pulchellamine C
PubChem CID: 24862583
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | pulchellamine C, (2S)-1-(((3R,3aR,4S,6aR,8S,9aR,9bR)-4-(2,3-dihydroxy-2-methylpropanoyl)oxy-8-hydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno(4,5-b)furan-3-yl)methyl)pyrrolidine-2-carboxylic acid, (2S)-1-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4-(2,3-dihydroxy-2-methylpropanoyl)oxy-8-hydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methyl]pyrrolidine-2-carboxylic acid, CHEMBL465699, 1007346-80-6 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 903.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S)-1-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4-(2,3-dihydroxy-2-methylpropanoyl)oxy-8-hydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methyl]pyrrolidine-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.7 |
| Molecular Formula | C24H33NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWZLUCYNSJBNBE-MHBPFLHQSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -1.896 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.314 |
| Compound Name | Pulchellamine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 479.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 479.216 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 479.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6248612000000018 |
| Inchi | InChI=1S/C24H33NO9/c1-11-7-17(33-23(31)24(3,32)10-26)19-14(9-25-6-4-5-15(25)21(28)29)22(30)34-20(19)18-12(2)16(27)8-13(11)18/h13-20,26-27,32H,1-2,4-10H2,3H3,(H,28,29)/t13-,14-,15-,16-,17-,18-,19+,20+,24?/m0/s1 |
| Smiles | CC(CO)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H](C(=C)[C@@H]2[C@@H]3[C@@H]1[C@@H](C(=O)O3)CN4CCC[C@H]4C(=O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all