Eurycolactone B
PubChem CID: 15884868
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Eurycolactone B, 301644-47-3, DTXSID90184247, 2,5-Methano-2H-indeno(4,5-d)oxepin-4,6,10(1H)-trione, 9-chloro-5,5a,10a,10b-tetrahydro-1-hydroxy-5a,8,10a,11-tetramethyl-, (1R,2R,5S,5aR,10aR,10bS,11R)-, (1S,2R,9R,10S,11R,12R,15R)-7-chloro-11-hydroxy-2,6,9,15-tetramethyl-13-oxatetracyclo(10.2.1.02,10.05,9)pentadeca-4,6-diene-3,8,14-trione, (1S,2R,9R,10S,11R,12R,15R)-7-chloro-11-hydroxy-2,6,9,15-tetramethyl-13-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-4,6-diene-3,8,14-trione, DTXCID00106738 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,9R,10S,11R,12R,15R)-7-chloro-11-hydroxy-2,6,9,15-tetramethyl-13-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-4,6-diene-3,8,14-trione |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C18H19ClO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AADARBXIPKSRIY-BEWFXXFISA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -4.361 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.513 |
| Compound Name | Eurycolactone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.092 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7835476 |
| Inchi | InChI=1S/C18H19ClO5/c1-6-8-5-9(20)18(4)10-7(2)13(24-16(10)23)12(21)14(18)17(8,3)15(22)11(6)19/h5,7,10,12-14,21H,1-4H3/t7-,10-,12+,13-,14-,17+,18+/m1/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H]([C@H]3[C@]([C@H]1C(=O)O2)(C(=O)C=C4[C@@]3(C(=O)C(=C4C)Cl)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eurycoma Sp (Plant) Rel Props:Source_db:cmaup_ingredients