[(1S,4S,5S,6R,9S,10R,11R,12S,14R)-12-benzoyloxy-4-[(2R)-2,3-dimethylbutanoyl]oxy-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate
PubChem CID: 162879706
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4S,5S,6R,9S,10R,11R,12S,14R)-12-benzoyloxy-4-[(2R)-2,3-dimethylbutanoyl]oxy-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C40H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJTVEQAFXQUTID-WHSZRPALSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.507 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.998 |
| Compound Name | [(1S,4S,5S,6R,9S,10R,11R,12S,14R)-12-benzoyloxy-4-[(2R)-2,3-dimethylbutanoyl]oxy-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 670.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 670.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 670.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.805778289795921 |
| Inchi | InChI=1S/C40H46O9/c1-22(2)26(6)34(43)48-33-24(4)19-38-25(5)20-39(49-36(45)28-16-12-9-13-17-28)30(29(32(38)42)18-23(3)31(41)40(33,38)46)37(39,7)21-47-35(44)27-14-10-8-11-15-27/h8-19,22,25-26,29-31,33,41,46H,20-21H2,1-7H3/t25-,26-,29+,30-,31-,33+,37+,38+,39+,40+/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2([C@@H]([C@]2(C)COC(=O)C3=CC=CC=C3)[C@@H]4C=C([C@H]([C@]5([C@@]1(C4=O)C=C([C@@H]5OC(=O)[C@H](C)C(C)C)C)O)O)C)OC(=O)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients