[(1R,2R,6R,10S,11R,13S,15R)-8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2,3-dimethylbutanoate
PubChem CID: 134760295
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| Compound Synonyms | CHEMBL4218278 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 973.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,6R,10S,11R,13S,15R)-8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2,3-dimethylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C28H40O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QCQACYPNQZJHQN-ZBKRNWOUSA-N |
| Fcsp3 | 0.75 |
| Logs | -5.14 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.371 |
| Compound Name | [(1R,2R,6R,10S,11R,13S,15R)-8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2,3-dimethylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 472.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.752656400000001 |
| Inchi | InChI=1S/C28H40O6/c1-14(2)17(5)25(31)34-27-12-16(4)28(32)21-9-15(3)23(30)20(21)10-19(13-33-18(6)29)11-22(28)24(27)26(27,7)8/h9,11,14,16-17,20-22,24,32H,10,12-13H2,1-8H3/t16-,17?,20-,21-,22+,24-,27+,28+/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@@H]4CC(=C3)COC(=O)C)C)O)OC(=O)C(C)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Pithyusa (Plant) Rel Props:Source_db:cmaup_ingredients