(1R,2R,4R,8S,9R,10S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-2,8-diol
PubChem CID: 118737259
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| Compound Synonyms | CHEMBL3425521 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 522.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,4R,8S,9R,10S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-2,8-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QXAMIVDFNWDHIC-UUKONUISSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.272 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.698 |
| Compound Name | (1R,2R,4R,8S,9R,10S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-2,8-diol |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1469388 |
| Inchi | InChI=1S/C20H32O2/c1-12-10-20-11-13(12)5-6-14(20)19(4)15(9-17(20)22)18(2,3)8-7-16(19)21/h10,13-17,21-22H,5-9,11H2,1-4H3/t13-,14+,15-,16+,17-,19+,20+/m1/s1 |
| Smiles | CC1=C[C@]23C[C@H]1CC[C@H]2[C@@]4([C@H](CCC([C@H]4C[C@H]3O)(C)C)O)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