(1S,9R,13S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
PubChem CID: 91746569
Connections displayed (default: 10).
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,9R,13S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C20H32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONVABDHFQKWOSV-GAIHSPJBSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.806 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.593 |
| Compound Name | (1S,9R,13S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.25 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 272.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.8826512 |
| Inchi | InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16?,17?,19+,20+/m0/s1 |
| Smiles | C[C@@]12CCCC(C1CC[C@]34C2CC[C@@H](C3)C(=C)C4)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thlaspi Arvense (Plant) Rel Props:Source_db:cmaup_ingredients