[(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4,12-dibenzoyloxy-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: 163189464
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4,12-dibenzoyloxy-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 |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Is Pains | False |
| Molecular Formula | C41H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMVPXHWJFJSFSV-OELNUOAQSA-N |
| Fcsp3 | 0.3658536585365853 |
| Rotatable Bond Count | 10.0 |
| Compound Name | [(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4,12-dibenzoyloxy-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 | 676.267 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 676.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 676.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.880524400000001 |
| Inchi | InChI=1S/C41H40O9/c1-24-20-30-31-38(4,23-48-35(44)27-14-8-5-9-15-27)40(31,50-37(46)29-18-12-7-13-19-29)22-26(3)39(33(30)43)21-25(2)34(41(39,47)32(24)42)49-36(45)28-16-10-6-11-17-28/h5-21,26,30-32,34,42,47H,22-23H2,1-4H3/t26-,30+,31-,32-,34+,38+,39+,40+,41+/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)C6=CC=CC=C6)C)O)O)C)OC(=O)C7=CC=CC=C7 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients