[(1S,4R,5S,6R,8R,9R,10R,13S,14R,15S,19R,22R)-22-acetyloxy-5-hydroxy-10,17-dimethyl-9-(6-oxopyran-3-yl)-7,16,18,21-tetraoxaheptacyclo[15.3.1.115,19.01,14.04,13.05,10.06,8]docosan-14-yl]methyl acetate
PubChem CID: 162668477
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| Compound Synonyms | CHEMBL4787866 |
|---|---|
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,4R,5S,6R,8R,9R,10R,13S,14R,15S,19R,22R)-22-acetyloxy-5-hydroxy-10,17-dimethyl-9-(6-oxopyran-3-yl)-7,16,18,21-tetraoxaheptacyclo[15.3.1.115,19.01,14.04,13.05,10.06,8]docosan-14-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C30H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQOUQWZSCSZLOV-IKRGFFFLSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.458 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.539 |
| Compound Name | [(1S,4R,5S,6R,8R,9R,10R,13S,14R,15S,19R,22R)-22-acetyloxy-5-hydroxy-10,17-dimethyl-9-(6-oxopyran-3-yl)-7,16,18,21-tetraoxaheptacyclo[15.3.1.115,19.01,14.04,13.05,10.06,8]docosan-14-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 572.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9999560829268317 |
| Inchi | InChI=1S/C30H36O11/c1-14(31)36-13-29-17-7-9-26(3)21(16-5-6-20(33)35-12-16)23-25(38-23)30(26,34)18(17)8-10-28(29)11-19-22(37-15(2)32)24(29)40-27(4,39-19)41-28/h5-6,12,17-19,21-25,34H,7-11,13H2,1-4H3/t17-,18+,19+,21-,22+,23+,24+,25+,26+,27?,28-,29-,30+/m0/s1 |
| Smiles | CC(=O)OC[C@@]12[C@H]3CC[C@@]4([C@H]([C@@H]5[C@H]([C@@]4([C@@H]3CC[C@]16C[C@@H]7[C@H]([C@H]2OC(O7)(O6)C)OC(=O)C)O)O5)C8=COC(=O)C=C8)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melianthus Major (Plant) Rel Props:Source_db:cmaup_ingredients