[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-7,12-diacetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-4-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
PubChem CID: 155526397
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| Compound Synonyms | CHEMBL4459074 |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,4S,5R,6S,7S,8R,9R,12R)-7,12-diacetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-4-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C35H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHBOUGPDFDVOIW-CAQYPJOUSA-N |
| Fcsp3 | 0.5142857142857142 |
| Logs | -3.959 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.346 |
| Compound Name | [(1S,2R,4S,5R,6S,7S,8R,9R,12R)-7,12-diacetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-4-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 652.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.636832770212767 |
| Inchi | InChI=1S/C35H40O12/c1-19-17-25(39)28(46-32(41)24-15-11-8-12-16-24)34(18-42-20(2)36)30(44-22(4)38)27(45-31(40)23-13-9-7-10-14-23)26-29(43-21(3)37)35(19,34)47-33(26,5)6/h7-16,19,25-30,39H,17-18H2,1-6H3/t19-,25+,26-,27-,28+,29-,30-,34+,35-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)OC(=O)C5=CC=CC=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Maackii (Plant) Rel Props:Source_db:cmaup_ingredients