[(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] hexanoate
PubChem CID: 122187701
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| Compound Synonyms | CHEMBL3609586 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 935.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] hexanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C32H44O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDRNXTHXRJQQBJ-YBXHDGJPSA-N |
| Fcsp3 | 0.65625 |
| Logs | -5.776 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.486 |
| Compound Name | [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] hexanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 540.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.634367553846156 |
| Inchi | InChI=1S/C32H44O7/c1-7-8-10-15-27(34)37-25-18-21(2)32-20-24(30(4,5)39-32)19-26(31(32,6)29(25)36-22(3)33)38-28(35)17-16-23-13-11-9-12-14-23/h9,11-14,16-17,21,24-26,29H,7-8,10,15,18-20H2,1-6H3/b17-16+/t21-,24-,25+,26+,29+,31-,32+/m1/s1 |
| Smiles | CCCCCC(=O)O[C@H]1C[C@H]([C@@]23C[C@@H](C[C@@H]([C@@]2([C@H]1OC(=O)C)C)OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Flagellaris (Plant) Rel Props:Source_db:cmaup_ingredients