(1S,2S,5R,8R,10S,11S,12R,13S)-5,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-6-ene-10,13-diol
PubChem CID: 21635710
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,5R,8R,10S,11S,12R,13S)-5,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-6-ene-10,13-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C19H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQIQHIKIDCFTCU-HKQJUHHRSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -3.343 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.798 |
| Compound Name | (1S,2S,5R,8R,10S,11S,12R,13S)-5,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-6-ene-10,13-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 304.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.787566 |
| Inchi | InChI=1S/C19H28O3/c1-12-15-13(20)9-17-6-5-16(2,10-17)4-3-14(17)18(15)7-8-19(12,21)22-11-18/h5-6,12-15,20-21H,3-4,7-11H2,1-2H3/t12-,13+,14+,15-,16+,17+,18+,19+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H](C[C@@]34C[C@@](CC[C@@H]3[C@@]25CC[C@@]1(OC5)O)(C=C4)C)O |
| 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