[(1S,2R,4S,5R,6S,7R,8R,9S,12R)-5-acetyloxy-7-benzoyloxy-12-hydroxy-2,6,10,10-tetramethyl-4-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
PubChem CID: 162975349
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,4S,5R,6S,7R,8R,9S,12R)-5-acetyloxy-7-benzoyloxy-12-hydroxy-2,6,10,10-tetramethyl-4-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C36H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OJGIDFVKZKCNNP-BWWRQPFASA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.327 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.6 |
| Compound Name | [(1S,2R,4S,5R,6S,7R,8R,9S,12R)-5-acetyloxy-7-benzoyloxy-12-hydroxy-2,6,10,10-tetramethyl-4-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 636.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.89951907826087 |
| Inchi | InChI=1S/C36H44O10/c1-8-20(2)31(39)43-25-19-21(3)36-28(38)26(34(5,6)46-36)27(44-32(40)23-15-11-9-12-16-23)30(35(36,7)29(25)42-22(4)37)45-33(41)24-17-13-10-14-18-24/h9-18,20-21,25-30,38H,8,19H2,1-7H3/t20-,21-,25+,26-,27-,28-,29+,30+,35+,36-/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@H]1C[C@H]([C@@]23[C@@H]([C@@H]([C@H]([C@@H]([C@@]2([C@H]1OC(=O)C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)O)C |
| 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