[(1S,2R,4R,5R,6S,7R,8S,9S)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
PubChem CID: 156017265
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| Compound Synonyms | CHEMBL4641466 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4R,5R,6S,7R,8S,9S)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C28H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTXDBLGUHNPIKG-BQSDSTTMSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -3.943 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.696 |
| Compound Name | [(1S,2R,4R,5R,6S,7R,8S,9S)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 564.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.039520800000002 |
| Inchi | InChI=1S/C28H36O12/c1-14-10-21(36-16(3)30)23(38-18(5)32)27(13-35-15(2)29)24(39-25(33)19-8-9-34-12-19)22(37-17(4)31)20-11-28(14,27)40-26(20,6)7/h8-9,12,14,20-24H,10-11,13H2,1-7H3/t14-,20+,21-,22+,23+,24+,27+,28+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@@H]([C@@]2([C@]13C[C@@H]([C@@H]([C@@H]2OC(=O)C4=COC=C4)OC(=O)C)C(O3)(C)C)COC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Paniculatus (Plant) Rel Props:Source_db:cmaup_ingredients