[(1S,2S,5R,6R,8S,9R,10S,11R,12S,13S,15R)-9,10,13,15-tetrahydroxy-6,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl] acetate
PubChem CID: 73350630
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| Compound Synonyms | CHEMBL2407397 |
|---|---|
| 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,5R,6R,8S,9R,10S,11R,12S,13S,15R)-9,10,13,15-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 | -0.7 |
| Molecular Formula | C21H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FIJDDNUUPSIQJH-OKIPPPATSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -3.569 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.135 |
| Compound Name | [(1S,2S,5R,6R,8S,9R,10S,11R,12S,13S,15R)-9,10,13,15-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 | -1.8307706000000015 |
| Inchi | InChI=1S/C21H30O8/c1-9-11-4-5-12-19-8-28-21(27,20(12,7-11)16(9)25)17(26)15(19)18(3,29-10(2)22)13(23)6-14(19)24/h9,11-15,17,23-24,26-27H,4-8H2,1-3H3/t9-,11-,12+,13+,14-,15-,17+,18-,19-,20+,21+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC[C@@H]3[C@@](C2)(C1=O)[C@@]4([C@H]([C@H]5[C@@]3(CO4)[C@@H](C[C@@H]([C@@]5(C)OC(=O)C)O)O)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