[7-Acetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate
PubChem CID: 5318877
Connections displayed (default: 10).
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [7-acetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C32H37NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZNSJZIULKYEKR-UHFFFAOYSA-N |
| Fcsp3 | 0.53125 |
| Logs | -3.812 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.045 |
| Compound Name | [7-Acetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 579.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 579.247 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 579.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.533733771428573 |
| Inchi | InChI=1S/C32H37NO9/c1-19-13-14-25(40-28(36)22-10-7-6-8-11-22)31(18-38-20(2)34)27(39-21(3)35)26(24-16-32(19,31)42-30(24,4)5)41-29(37)23-12-9-15-33-17-23/h6-12,15,17,19,24-27H,13-14,16,18H2,1-5H3 |
| Smiles | CC1CCC(C2(C13CC(C(C2OC(=O)C)OC(=O)C4=CN=CC=C4)C(O3)(C)C)COC(=O)C)OC(=O)C5=CC=CC=C5 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients