(1S,4R,9R,10S,13S,15R,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-15,16-diol
PubChem CID: 101168859
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| Compound Synonyms | CHEMBL3426520 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4R,9R,10S,13S,15R,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-15,16-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGUZTKWPZYWZQU-CTGXHRHHSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.475 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.984 |
| Compound Name | (1S,4R,9R,10S,13S,15R,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-15,16-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 | -4.417838799999999 |
| Inchi | InChI=1S/C20H32O2/c1-12-13-6-7-15-19(4)10-5-9-18(2,3)14(19)8-11-20(15,16(12)21)17(13)22/h13-17,21-22H,1,5-11H2,2-4H3/t13-,14+,15-,16+,17+,19+,20+/m0/s1 |
| Smiles | C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H]([C@H]3O)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