[(1R,2S,4S,5R,6S,7S,9R)-4,7-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 155514428
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| Compound Synonyms | CHEMBL4440239 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,4S,5R,6S,7S,9R)-4,7-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C30H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BEFNVZUZJUYBBZ-MRRNXQFZSA-N |
| Fcsp3 | 0.5666666666666667 |
| Logs | -4.088 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.325 |
| Compound Name | [(1R,2S,4S,5R,6S,7S,9R)-4,7-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9820560829268317 |
| Inchi | InChI=1S/C30H36O11/c1-17(31)37-16-29-25(40-23(34)13-12-20-10-8-7-9-11-20)22(38-18(2)32)15-28(6,36)30(29)14-21(27(4,5)41-30)24(35)26(29)39-19(3)33/h7-13,21-22,25-26,36H,14-16H2,1-6H3/b13-12+/t21-,22-,25-,26+,28-,29-,30-/m0/s1 |
| Smiles | CC(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13C[C@@H](C(=O)[C@H]2OC(=O)C)C(O3)(C)C)(C)O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients