[(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 16095211
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| Compound Synonyms | CHEMBL3609588 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Is Pains | False |
| Molecular Formula | C32H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UZERLQGPVQUULB-XTVFNSBSSA-N |
| Fcsp3 | 0.59375 |
| Rotatable Bond Count | 13.0 |
| Compound Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.257 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 600.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 600.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.06475401395349 |
| Inchi | InChI=1S/C32H40O11/c1-18-15-25(39-20(3)34)29(41-22(5)36)31(17-38-19(2)33)26(42-27(37)14-13-23-11-9-8-10-12-23)16-24-28(40-21(4)35)32(18,31)43-30(24,6)7/h8-14,18,24-26,28-29H,15-17H2,1-7H3/b14-13+/t18-,24-,25+,26+,28-,29+,31-,32-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Flagellaris (Plant) Rel Props:Source_db:cmaup_ingredients