[(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
PubChem CID: 163044679
Connections displayed (default: 10).
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| Topological Polar Surface Area | 148.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C37H39NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXGCNKVXYMRHLB-SSBDKQDOSA-N |
| Fcsp3 | 0.4324324324324324 |
| Logs | -3.628 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.976 |
| Compound Name | [(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 657.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 657.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 657.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.505939200000001 |
| Inchi | InChI=1S/C37H39NO10/c1-22(39)44-28-27-29(46-33(42)25-17-12-20-38-21-25)37(48-34(27,2)3)35(4,43)19-18-26(45-31(40)23-13-8-6-9-14-23)36(37,5)30(28)47-32(41)24-15-10-7-11-16-24/h6-17,20-21,26-30,43H,18-19H2,1-5H3/t26-,27+,28+,29+,30+,35-,36-,37-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@H]([C@@]3([C@@](CC[C@@H]([C@]3([C@@H]1OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5)(C)O)OC2(C)C)OC(=O)C6=CN=CC=C6 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Hybr (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Cheiradenia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Iris Pallida (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Kadsura Heteroclita (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Maytenus Apurimacensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pentzia Calva (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Plazia Daphnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Symphonia Globulifera (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Tetracera Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients