CID 14414915
PubChem CID: 14414915
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| Compound Synonyms | Eur 2, CHEMBL4472211, 60389-87-9, AKOS040734661, NCGC00385148-01, NS00097495, [(1S,2R,4S,5R,6S,7S,8R,9R,12R)-4,7,12-triacetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate, NCGC00385148-01_C37H42O13_(1S,2R,4S,5R,6S,7S,8R,9R,12R)-4,7,12-Triacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodecane-5,8-diyl dibenzoate |
|---|---|
| Topological Polar Surface Area | 167.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,4S,5R,6S,7S,8R,9R,12R)-4,7,12-triacetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C37H42O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PACOALGXOJLUSI-CEVVBJQHSA-N |
| Fcsp3 | 0.5135135135135135 |
| Logs | -4.1 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.306 |
| Compound Name | CID 14414915 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 694.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.263 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 694.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.113226000000003 |
| Inchi | InChI=1S/C37H42O13/c1-20-18-27(45-22(3)39)30(49-34(43)26-16-12-9-13-17-26)36(19-44-21(2)38)32(47-24(5)41)29(48-33(42)25-14-10-8-11-15-25)28-31(46-23(4)40)37(20,36)50-35(28,6)7/h8-17,20,27-32H,18-19H2,1-7H3/t20-,27+,28-,29-,30+,31-,32-,36+,37-/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)OC(=O)C |
| 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