(3S,8S,14R)-7,7,14-trimethyl-16-oxatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),9,11,13(17)-tetraene-3,18-diol
PubChem CID: 51347013
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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 | 499.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,8S,14R)-7,7,14-trimethyl-16-oxatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),9,11,13(17)-tetraene-3,18-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C20H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGGBSFZCYNVPCC-APXLUKDGSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.251 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.422 |
| Compound Name | (3S,8S,14R)-7,7,14-trimethyl-16-oxatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),9,11,13(17)-tetraene-3,18-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6284784782608694 |
| Inchi | InChI=1S/C20H26O3/c1-12-11-23-18-14(12)9-13-5-6-16-19(2,3)7-4-8-20(16,22)10-15(13)17(18)21/h5-6,9,12,16,21-22H,4,7-8,10-11H2,1-3H3/t12-,16-,20-/m0/s1 |
| Smiles | C[C@H]1COC2=C1C=C3C=C[C@@H]4[C@](CCCC4(C)C)(CC3=C2O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients