[(1S,2S,5R,6R,8R,9S,10S,11R,15S,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
PubChem CID: 70697976
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| Compound Synonyms | LASIOKAURININ, CHEBI:67669, Q27136141 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | LKQZANFJJKHPQL-PNUGJXDCSA-N |
| Fcsp3 | 0.9130434782608696 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Compound Name | [(1S,2S,5R,6R,8R,9S,10S,11R,15S,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.225 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 811.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 438.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,5R,6R,8R,9S,10S,11R,15S,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.345205400000001 |
| Inchi | InChI=1S/C23H34O8/c1-11(24)31-15-7-8-20(2,3)16-19(27)23(28)22-14(21(15,16)10-30-23)6-5-12(17(22)25)13(9-29-4)18(22)26/h12-17,19,25,27-28H,5-10H2,1-4H3/t12-,13+,14+,15+,16-,17-,19+,21-,22-,23-/m1/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2O)([C@]45[C@H]3CC[C@@H]([C@H]4O)[C@@H](C5=O)COC)O)(C)C |
| Xlogp | 0.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C23H34O8 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients