[(1S,2R,4S,5R,6S,7R,8R,9S,12R)-5-acetyloxy-7,8-dibenzoyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
PubChem CID: 163019214
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 48.0 |
| 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,8R,9S,12R)-5-acetyloxy-7,8-dibenzoyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C38H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KRIXKONSAFPFFK-FTBSFRQTSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.22 |
| Rotatable Bond Count | 11.0 |
| Logd | 5.027 |
| Compound Name | [(1S,2R,4S,5R,6S,7R,8R,9S,12R)-5-acetyloxy-7,8-dibenzoyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 656.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.3314136 |
| Inchi | InChI=1S/C38H40O10/c1-22-21-27(45-33(41)24-15-9-6-10-16-24)31(44-23(2)39)37(5)32(47-35(43)26-19-13-8-14-20-26)29(46-34(42)25-17-11-7-12-18-25)28-30(40)38(22,37)48-36(28,3)4/h6-20,22,27-32,40H,21H2,1-5H3/t22-,27+,28-,29-,30-,31+,32+,37+,38-/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)C5=CC=CC=C5)C(O3)(C)C)O)C)OC(=O)C)OC(=O)C6=CC=CC=C6 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Quinquecostata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Bavarica (Plant) Rel Props:Source_db:cmaup_ingredients