(1R,4R,7R,9R,10S,13R,15S)-5,5,9,14,14-pentamethyltetracyclo[11.2.1.01,10.04,9]hexadecane-7,15-diol
PubChem CID: 162981398
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,4R,7R,9R,10S,13R,15S)-5,5,9,14,14-pentamethyltetracyclo[11.2.1.01,10.04,9]hexadecane-7,15-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C21H36O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUXYTTAHRHRAMN-WIKSGOJNSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.777 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.327 |
| Compound Name | (1R,4R,7R,9R,10S,13R,15S)-5,5,9,14,14-pentamethyltetracyclo[11.2.1.01,10.04,9]hexadecane-7,15-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.015005399999999 |
| Inchi | InChI=1S/C21H36O2/c1-18(2)11-14(22)12-20(5)15(18)8-9-21-10-13(6-7-16(20)21)19(3,4)17(21)23/h13-17,22-23H,6-12H2,1-5H3/t13-,14-,15-,16+,17+,20-,21-/m1/s1 |
| Smiles | C[C@@]12C[C@@H](CC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C([C@@H]4O)(C)C)(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients