[(1S,2S,4S,5R,6S,7R,8S,9S,12R)-5-acetyloxy-2,4,12-trihydroxy-2,6,10,10-tetramethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 44598154
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1796141, [Acetoxy-trihydroxy-tetramethyl-[(E)-3-phenylprop-2-enoyl]oxy-[?]yl] benzoate |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,4S,5R,6S,7R,8S,9S,12R)-5-acetyloxy-2,4,12-trihydroxy-2,6,10,10-tetramethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C33H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XZOJCOGTVAZOMJ-DQFAEUCBSA-N |
| Fcsp3 | 0.4848484848484848 |
| Logs | -4.257 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.58 |
| Compound Name | [(1S,2S,4S,5R,6S,7R,8S,9S,12R)-5-acetyloxy-2,4,12-trihydroxy-2,6,10,10-tetramethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 594.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.098685027906979 |
| Inchi | InChI=1S/C33H38O10/c1-19(34)40-27-22(35)18-31(4,39)33-26(37)24(30(2,3)43-33)25(41-23(36)17-16-20-12-8-6-9-13-20)28(32(27,33)5)42-29(38)21-14-10-7-11-15-21/h6-17,22,24-28,35,37,39H,18H2,1-5H3/b17-16+/t22-,24+,25-,26+,27-,28-,31-,32-,33-/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@H](C[C@]([C@]23[C@@]1([C@H]([C@H]([C@H]([C@H]2O)C(O3)(C)C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C)(C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Vulcanicola (Plant) Rel Props:Source_db:cmaup_ingredients