[(1R,2R,4S,5R,6S,9S,10S,11S,12R,13R)-12-chloro-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] acetate
PubChem CID: 24800039
Connections displayed (default: 10).
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| Topological Polar Surface Area | 106.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,4S,5R,6S,9S,10S,11S,12R,13R)-12-chloro-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C17H23ClO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CGAKJWNQAYBPPE-BVIHVHLHSA-N |
| Fcsp3 | 0.8823529411764706 |
| Logs | -2.695 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.773 |
| Compound Name | [(1R,2R,4S,5R,6S,9S,10S,11S,12R,13R)-12-chloro-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.113 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.113 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.157865400000001 |
| Inchi | InChI=1S/C17H23ClO7/c1-6-9-8(23-7(2)19)5-15(3,21)17-11(10(9)24-14(6)20)16(4,22)12(18)13(17)25-17/h6,8-13,21-22H,5H2,1-4H3/t6-,8-,9+,10-,11-,12+,13-,15+,16-,17+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](C[C@@]([C@@]34[C@@H]([C@H]2OC1=O)[C@]([C@@H]([C@@H]3O4)Cl)(C)O)(C)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Raddeana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aralia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mangifera Persiciformis (Plant) Rel Props:Source_db:cmaup_ingredients