[(1S,2R,3R,4S,5R,6R,7S,8S,9S,12R)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-3,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 155529996
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| Compound Synonyms | CHEMBL4463447 |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6R,7S,8S,9S,12R)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-3,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C32H40O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HWEOYGSNRLENAL-GCYAIZEESA-N |
| Fcsp3 | 0.59375 |
| Logs | -4.202 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.107 |
| Compound Name | [(1S,2R,3R,4S,5R,6R,7S,8S,9S,12R)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-3,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.247 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 632.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.030052466666669 |
| Inchi | InChI=1S/C32H40O13/c1-16-24(38)26(42-19(4)35)29(44-22(37)14-13-21-11-9-8-10-12-21)31(15-40-17(2)33)28(43-20(5)36)25(41-18(3)34)23-27(39)32(16,31)45-30(23,6)7/h8-14,16,23-29,38-39H,15H2,1-7H3/b14-13+/t16-,23-,24-,25+,26+,27-,28-,29+,31-,32-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)C(O3)(C)C)O)COC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)O |
| 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