[(1S,2S,5S,6R,8R,9R,10S,11R,12R,15R,18R)-9,10,15,18-tetrahydroxy-6,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl] acetate
PubChem CID: 73347532
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| Compound Synonyms | CHEMBL2407396 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,5S,6R,8R,9R,10S,11R,12R,15R,18R)-9,10,15,18-tetrahydroxy-6,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Molecular Formula | C21H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVMYPZYNZHRTEC-HFPPNSAESA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -3.674 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.026 |
| Compound Name | [(1S,2S,5S,6R,8R,9R,10S,11R,12R,15R,18R)-9,10,15,18-tetrahydroxy-6,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.711070600000001 |
| Inchi | InChI=1S/C21H30O8/c1-9-11-4-5-12-19-8-28-21(27,20(12,15(9)24)16(11)25)17(26)14(19)18(3,29-10(2)22)7-6-13(19)23/h9,11-14,16-17,23,25-27H,4-8H2,1-3H3/t9-,11+,12+,13-,14-,16-,17+,18-,19-,20+,21+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC[C@H]3[C@@]45CO[C@]([C@]3([C@@H]2O)C1=O)([C@H]([C@@H]4[C@](CC[C@H]5O)(C)OC(=O)C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients