Alatolin
PubChem CID: 57509354
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| Compound Synonyms | Alatolin, 60389-86-8, [(1S,2R,4S,5R,6S,7S,8R,9R,12R)-7,12-diacetyloxy-6-(acetyloxymethyl)-5,8-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate, CHEMBL4591903, (3R,10R)-5abeta-(Acetoxymethyl)-3,4,5,5a,6,7,8,9-octahydro-2,2,9beta-trimethyl-2H-3beta,9abeta-methano-1-benzoxepine-4beta,5beta,6beta,7beta,10-pentol 5,10-diacetate 4,6,7-tribenzoate, AKOS040734662, NCGC00385150-01, NS00097497, NCGC00385150-01_C42H44O13_(1S,2R,4S,5R,6S,7S,8R,9R,12R)-7,12-Diacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodecane-4,5,8-triyl tribenzoate |
|---|---|
| Topological Polar Surface Area | 167.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| 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)-5,8-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C42H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGHSCXCFVZJHPT-SHPXBDENSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.754 |
| Rotatable Bond Count | 16.0 |
| Logd | 3.02 |
| Compound Name | Alatolin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 756.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 756.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 756.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.54244801818182 |
| Inchi | InChI=1S/C42H44O13/c1-24-22-31(52-37(46)28-16-10-7-11-17-28)34(54-39(48)30-20-14-9-15-21-30)41(23-49-25(2)43)36(51-27(4)45)33(53-38(47)29-18-12-8-13-19-29)32-35(50-26(3)44)42(24,41)55-40(32,5)6/h7-21,24,31-36H,22-23H2,1-6H3/t24-,31+,32-,33-,34+,35-,36-,41+,42-/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)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Maackii (Plant) Rel Props:Source_db:cmaup_ingredients