(1R,2R,5S,8S,10R,11S,13S)-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-10,13-diol
PubChem CID: 11099201
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,5S,8S,10R,11S,13S)-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-10,13-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZKLRFJACWWWBZ-GYNABYOXSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.215 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.504 |
| Compound Name | (1R,2R,5S,8S,10R,11S,13S)-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-10,13-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7296334 |
| Inchi | InChI=1S/C20H30O3/c1-12-8-18-9-13(12)4-5-15(18)19-6-7-20(22,23-11-19)17(2,3)16(19)14(21)10-18/h13-16,21-22H,1,4-11H2,2-3H3/t13-,14+,15+,16+,18+,19+,20-/m0/s1 |
| Smiles | CC1([C@H]2[C@@H](C[C@@]34C[C@H](CC[C@H]3[C@]25CC[C@@]1(OC5)O)C(=C)C4)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients