[(1S,2R,5S,6S,7R,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(2-methylbutanoyl)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate
PubChem CID: 122187911
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3609885 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,5S,6S,7R,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(2-methylbutanoyl)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Is Pains | False |
| Molecular Formula | C35H43NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNEVMJKXGFFJEY-XBWSCQPOSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 12.0 |
| Compound Name | [(1S,2R,5S,6S,7R,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(2-methylbutanoyl)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 605.299 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 605.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 605.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.331731781818182 |
| Inchi | InChI=1S/C35H43NO8/c1-7-21(2)29(38)28-26-18-35(44-33(26,5)6)22(3)15-16-27(42-23(4)37)34(35,20-41-31(39)25-14-11-17-36-19-25)30(28)43-32(40)24-12-9-8-10-13-24/h8-14,17,19,21-22,26-28,30H,7,15-16,18,20H2,1-6H3/t21?,22-,26+,27+,28-,30-,34+,35+/m1/s1 |
| Smiles | CCC(C)C(=O)[C@H]1[C@@H]2C[C@@]3([C@@H](CC[C@@H]([C@]3([C@@H]1OC(=O)C4=CC=CC=C4)COC(=O)C5=CN=CC=C5)OC(=O)C)C)OC2(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients