[(1S,2R,4S,5R,6S,7R,8S,9R,12R)-4,5,8,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 132526819
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| Compound Synonyms | CHEMBL4071504 |
|---|---|
| Topological Polar Surface Area | 167.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,4S,5R,6S,7R,8S,9R,12R)-4,5,8,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C32H40O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFOQLYSQUBGBCQ-UYKQYKPOSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.301 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.754 |
| Compound Name | [(1S,2R,4S,5R,6S,7R,8S,9R,12R)-4,5,8,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.675952466666668 |
| Inchi | InChI=1S/C32H40O13/c1-16-14-23(40-18(3)34)26(42-20(5)36)31(15-39-17(2)33)28(44-29(38)22-12-10-9-11-13-22)25(41-19(4)35)24-27(43-21(6)37)32(16,31)45-30(24,7)8/h9-13,16,23-28H,14-15H2,1-8H3/t16-,23+,24-,25+,26+,27-,28+,31+,32-/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)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Monospermus (Plant) Rel Props:Source_db:cmaup_ingredients