[(1S,2S,3R,5S,6S,8S,9S,10S,11R)-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
PubChem CID: 100955926
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 795.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3R,5S,6S,8S,9S,10S,11R)-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C24H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FIEDHVOXTHQKJW-KDOFYRLFSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -2.297 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.565 |
| Compound Name | [(1S,2S,3R,5S,6S,8S,9S,10S,11R)-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.224579000000001 |
| Inchi | InChI=1S/C24H36O7/c1-5-29-11-15-14-9-16(31-13(2)25)17-22-8-6-7-21(3,4)18(22)20(27)24(28,30-12-22)23(17,10-14)19(15)26/h14-18,20,27-28H,5-12H2,1-4H3/t14-,15-,16-,17+,18-,20+,22-,23+,24-/m1/s1 |
| Smiles | CCOC[C@@H]1[C@@H]2C[C@H]([C@H]3[C@]45CCCC([C@H]4[C@@H]([C@]([C@]3(C2)C1=O)(OC5)O)O)(C)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Lihsienensis (Plant) Rel Props:Source_db:cmaup_ingredients