[(1S,2S,4R,5R,8R,10S,11R,13R,15R)-1-hydroxy-4,8,12,12,15-pentamethyl-9-oxo-5-tetracyclo[8.5.0.02,6.011,13]pentadec-6-enyl] acetate
PubChem CID: 145965188
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| Compound Synonyms | CHEMBL4209519 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,4R,5R,8R,10S,11R,13R,15R)-1-hydroxy-4,8,12,12,15-pentamethyl-9-oxo-5-tetracyclo[8.5.0.02,6.011,13]pentadec-6-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C22H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WYBLXPYDAGUQLM-VGFKADMASA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -5.351 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.971 |
| Compound Name | [(1S,2S,4R,5R,8R,10S,11R,13R,15R)-1-hydroxy-4,8,12,12,15-pentamethyl-9-oxo-5-tetracyclo[8.5.0.02,6.011,13]pentadec-6-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8078628000000005 |
| Inchi | InChI=1S/C22H32O4/c1-10-7-14-15(8-11(2)20(14)26-13(4)23)22(25)12(3)9-16-17(21(16,5)6)18(22)19(10)24/h7,10-12,15-18,20,25H,8-9H2,1-6H3/t10-,11-,12-,15+,16-,17-,18-,20-,22+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2C(=C[C@H](C(=O)[C@@H]3[C@@]2([C@@H](C[C@@H]4[C@H]3C4(C)C)C)O)C)[C@@H]1OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Source_db:cmaup_ingredients