(1S,2R,5R,7R,10R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one
PubChem CID: 162959299
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,5R,7R,10R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JMDLYACWFYZOQW-NGIBWZRKSA-N |
| Fcsp3 | 0.95 |
| Logs | -5.472 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.362 |
| Compound Name | (1S,2R,5R,7R,10R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1834388 |
| Inchi | InChI=1S/C20H32O2/c1-13(2)14-8-11-19(4)15(12-14)6-7-16-18(3)9-5-10-20(16,19)22-17(18)21/h13-16H,5-12H2,1-4H3/t14-,15-,16-,18-,19-,20+/m1/s1 |
| Smiles | CC(C)[C@@H]1CC[C@@]2([C@@H](C1)CC[C@H]3[C@@]24CCC[C@]3(C(=O)O4)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Simplicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bowdichia Virgilioides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Centaurea Zuccariniana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cousinia Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Firmiana Simplex (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nauclea Parva (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tetradenia Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Teucrium Scorodonia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Tinospora Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Titanotrichum Oldhamii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Uvaria Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Veronica Anagallis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Waitzia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Wrightia Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients