[(1S,2R,4S,5R,6R,7R,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-5-(2-methylbutanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 12067257
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| Compound Synonyms | CHEMBL4449774 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,6R,7R,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-5-(2-methylbutanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C33H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFAIHLUXGCZDTK-CKRPIROTSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.049 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.373 |
| Compound Name | [(1S,2R,4S,5R,6R,7R,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-5-(2-methylbutanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 616.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.713273890909091 |
| Inchi | InChI=1S/C33H44O11/c1-9-18(2)29(37)43-28-25(40-21(5)35)15-19(3)33-27(41-22(6)36)24(31(7,8)44-33)16-26(32(28,33)17-39-20(4)34)42-30(38)23-13-11-10-12-14-23/h10-14,18-19,24-28H,9,15-17H2,1-8H3/t18?,19-,24-,25+,26-,27-,28+,32-,33-/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1[C@H](C[C@H]([C@]23[C@@]1([C@@H](C[C@H]([C@H]2OC(=O)C)C(O3)(C)C)OC(=O)C4=CC=CC=C4)COC(=O)C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Maackii (Plant) Rel Props:Source_db:cmaup_ingredients