NCGC00381135-01_C36H50O12_(1S,2S,4S,5R,6R,7S,9R,12R)-12-Acetoxy-6-(acetoxymethyl)-2-hydroxy-2,10,10-trimethyl-4,5-bis[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl benzoate
PubChem CID: 60208851
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Compound NP-019192, CHEMBL4576197, AKOS040738272, NCGC00381135-01, NCGC00381135-01_C36H50O12_(1S,2S,4S,5R,6R,7S,9R,12R)-12-Acetoxy-6-(acetoxymethyl)-2-hydroxy-2,10,10-trimethyl-4,5-bis[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl benzoate |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,4S,5R,6R,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4,5-bis(2-methylbutanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C36H50O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QVQZNEIQAZVOQQ-VCRSAMFGSA-N |
| Fcsp3 | 0.6944444444444444 |
| Logs | -4.229 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.108 |
| Compound Name | NCGC00381135-01_C36H50O12_(1S,2S,4S,5R,6R,7S,9R,12R)-12-Acetoxy-6-(acetoxymethyl)-2-hydroxy-2,10,10-trimethyl-4,5-bis[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 674.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 674.33 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 674.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.040060800000003 |
| Inchi | InChI=1S/C36H50O12/c1-10-20(3)30(39)45-26-18-34(9,42)36-28(44-23(6)38)25(33(7,8)48-36)17-27(46-32(41)24-15-13-12-14-16-24)35(36,19-43-22(5)37)29(26)47-31(40)21(4)11-2/h12-16,20-21,25-29,42H,10-11,17-19H2,1-9H3/t20?,21?,25-,26+,27+,28-,29+,34+,35-,36+/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1C[C@]([C@@]23[C@@H]([C@@H](C[C@@H]([C@@]2([C@H]1OC(=O)C(C)CC)COC(=O)C)OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)(C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Maackii (Plant) Rel Props:Source_db:cmaup_ingredients