(1R,2R,4S,5R,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione
PubChem CID: 162877785
Connections displayed (default: 10).
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| Topological Polar Surface Area | 94.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 671.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,4S,5R,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KVVMQRLBODZZRT-VELVDXENSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.001 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.018 |
| Compound Name | (1R,2R,4S,5R,9R,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3942218000000004 |
| Inchi | InChI=1S/C20H28O5/c1-10-11-7-12(22)15-19(3)6-4-5-18(2,9-21)13(19)8-14(23)20(15,16(10)24)17(11)25/h11,13-15,17,21,23,25H,1,4-9H2,2-3H3/t11-,13+,14+,15-,17+,18-,19+,20+/m0/s1 |
| Smiles | C[C@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C(=O)C[C@H]([C@H]3O)C(=C)C4=O)O)C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Hirsutus (Plant) Rel Props:Source_db:cmaup_ingredients