[(1S,2S,5S,6S,7R,8S,9S,12R)-5-acetyloxy-2,12-dihydroxy-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: 25016917
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| Compound Synonyms | CHEMBL450532, BDBM50153718, [Acetoxy-dihydroxy-tetramethyl-[(E)-3-phenylprop-2-enoyl]oxy-[?]yl] benzoate |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,5S,6S,7R,8S,9S,12R)-5-acetyloxy-2,12-dihydroxy-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 |
| Target Id | NPT668 |
| Xlogp | 4.1 |
| Molecular Formula | C33H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KAPQKCUDPVRZEX-ZGIPRAPUSA-N |
| Fcsp3 | 0.4848484848484848 |
| Logs | -4.395 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.053 |
| Compound Name | [(1S,2S,5S,6S,7R,8S,9S,12R)-5-acetyloxy-2,12-dihydroxy-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 | 578.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 578.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.621808171428573 |
| Inchi | InChI=1S/C33H38O9/c1-20(34)39-23-18-19-31(4,38)33-27(36)25(30(2,3)42-33)26(40-24(35)17-16-21-12-8-6-9-13-21)28(32(23,33)5)41-29(37)22-14-10-7-11-15-22/h6-17,23,25-28,36,38H,18-19H2,1-5H3/b17-16+/t23-,25+,26-,27+,28-,31-,32-,33-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[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 |
| 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