(1R,4R,9R,10S,13S,15R)-15-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-11-one
PubChem CID: 118737252
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| Compound Synonyms | CHEMBL3426510 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4R,9R,10S,13S,15R)-15-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UZNMRHPFFCKMCN-DRWSJJBTSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.445 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.95 |
| Compound Name | (1R,4R,9R,10S,13S,15R)-15-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-11-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1092395999999995 |
| Inchi | InChI=1S/C20H30O2/c1-12-13-10-14(21)16-19(4)8-5-7-18(2,3)15(19)6-9-20(16,11-13)17(12)22/h13,15-17,22H,1,5-11H2,2-4H3/t13-,15-,16+,17-,19-,20-/m1/s1 |
| Smiles | C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2C(=O)C[C@H](C3)C(=C)[C@H]4O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jungermannia Hyalina (Plant) Rel Props:Source_db:cmaup_ingredients