[(1S,2S,6R,10R,11R,13S,15S)-6,15-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
PubChem CID: 132606907
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4126417 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 825.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,6R,10R,11R,13S,15S)-6,15-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C22H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KRDSAWVKWNAJHA-QBPMPOCWSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.172 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.801 |
| Compound Name | [(1S,2S,6R,10R,11R,13S,15S)-6,15-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3968512000000017 |
| Inchi | InChI=1S/C22H30O6/c1-11-6-15-16-14(7-13(9-23)8-21(15,27)18(11)25)17-19(3,4)22(17,28-12(2)24)10-20(16,5)26/h6-7,14-17,23,26-27H,8-10H2,1-5H3/t14-,15+,16+,17-,20+,21-,22+/m1/s1 |
| Smiles | CC1=C[C@H]2[C@@H]3[C@@H](C=C(C[C@@]2(C1=O)O)CO)[C@H]4[C@](C4(C)C)(C[C@]3(C)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients