[(5R,6R)-5,12-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
PubChem CID: 5322126
Connections displayed (default: 10).
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(5R,6R)-5,12-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C33H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NYRHSWLZSNQMFY-FXAYQNHGSA-N |
| Fcsp3 | 0.4848484848484848 |
| Logs | -4.286 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.811 |
| Compound Name | [(5R,6R)-5,12-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 608.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.215486181818184 |
| Inchi | InChI=1S/C33H36O11/c1-18(34)40-25-22(36)17-31(5,39)33-26(41-19(2)35)23(30(3,4)44-33)24(42-28(37)20-13-9-7-10-14-20)27(32(25,33)6)43-29(38)21-15-11-8-12-16-21/h7-16,23-27,39H,17H2,1-6H3/t23?,24?,25-,26?,27?,31?,32-,33?/m0/s1 |
| Smiles | CC(=O)O[C@H]1C(=O)CC(C23[C@@]1(C(C(C(C2OC(=O)C)C(O3)(C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C)(C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients