[(1R,2R,4S,5R,6S,9S,10R,11S,13S)-10-chloro-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 14021384
Connections displayed (default: 10).
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| Topological Polar Surface Area | 106.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,4S,5R,6S,9S,10R,11S,13S)-10-chloro-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H27ClO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SLVGRMVYTQSPOA-LEDHEPLTSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.354 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.081 |
| Compound Name | [(1R,2R,4S,5R,6S,9S,10R,11S,13S)-10-chloro-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.145 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.145 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 414.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0458684000000003 |
| Inchi | InChI=1S/C20H27ClO7/c1-6-9(2)15(22)26-11-7-18(5,25)20-12(28-20)8-17(4,24)19(20,21)14-13(11)10(3)16(23)27-14/h6,10-14,24-25H,7-8H2,1-5H3/b9-6-/t10-,11-,12-,13+,14-,17-,18+,19+,20+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1C[C@@]([C@@]23[C@@H](O2)C[C@]([C@@]3([C@@H]4[C@@H]1[C@@H](C(=O)O4)C)Cl)(C)O)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthothamnus Aphyllus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Achillea Magnifica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Arnebia Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Artabotrys Uncinatus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Berkheya Rhapontica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cephalotaxus Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Cladrastis Kentukea (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Crinum Stuhlmannii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Crotalaria Mitchellii (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Dracaena Ombet (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Ferula Gummosa (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Glycosmis Puberula (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Iryanthera Polyneura (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Myrica Arborea (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Nigella Aristata (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Otanthus Maritimus (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Polygala Aureocauda (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Polypodium Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Pseudoxandra Sclerocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Scrophularia Leucoclada (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Stypandra Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Vincetoxicum Hirundinaria (Plant) Rel Props:Source_db:cmaup_ingredients