[(1S,5S,6S,7R,8R,9R)-5,8-diacetyloxy-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
PubChem CID: 6324907
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,5S,6S,7R,8R,9R)-5,8-diacetyloxy-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C30H35NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHXMEJIEIHJTGN-WINUZCLVSA-N |
| Fcsp3 | 0.5666666666666667 |
| Logs | -3.602 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.096 |
| Compound Name | [(1S,5S,6S,7R,8R,9R)-5,8-diacetyloxy-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 569.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 569.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 569.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.089899985365855 |
| Inchi | InChI=1S/C30H35NO10/c1-16-9-10-21(37-17(2)32)29(6)25(40-26(34)19-8-7-12-31-14-19)23(38-18(3)33)22-24(30(16,29)41-28(22,4)5)39-27(35)20-11-13-36-15-20/h7-8,11-16,21-25H,9-10H2,1-6H3/t16?,21-,22+,23+,24?,25-,29-,30+/m0/s1 |
| Smiles | CC1CC[C@@H]([C@@]2([C@]13C([C@@H]([C@H]([C@@H]2OC(=O)C4=CN=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Paniculatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients