[(1S,2R,4S,5R,6S,7S,8S,9S)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (Z)-3-phenylprop-2-enoate
PubChem CID: 155555179
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| Compound Synonyms | CHEMBL4550495 |
|---|---|
| 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,6S,7S,8S,9S)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (Z)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C32H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCEQNEKMRIZBLH-NYXAECDYSA-N |
| Fcsp3 | 0.59375 |
| Logs | -2.413 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.341 |
| Compound Name | [(1S,2R,4S,5R,6S,7S,8S,9S)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (Z)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.257 |
| Formal Charge | 0.0 |
| 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)28(42-26(37)14-13-23-11-9-8-10-12-23)31(17-38-19(2)33)29(41-22(5)36)27(40-21(4)35)24-16-32(18,31)43-30(24,6)7/h8-14,18,24-25,27-29H,15-17H2,1-7H3/b14-13-/t18-,24+,25+,27+,28+,29-,31+,32+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13C[C@@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)C(O3)(C)C)COC(=O)C)OC(=O)/C=C\C4=CC=CC=C4)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients