[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-8',12',15',15'-tetramethyl-13'-oxo-5'-triethylsilyloxyspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate
PubChem CID: 15378584
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| Compound Synonyms | CHEMBL127051 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-8',12',15',15'-tetramethyl-13'-oxo-5'-triethylsilyloxyspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate |
| Prediction Hob | 0.0 |
| Molecular Formula | C32H50O9Si |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQUUEVQWEWPIDX-JVJQIZFNSA-N |
| Fcsp3 | 0.8125 |
| Logs | -4.514 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.467 |
| Compound Name | [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-8',12',15',15'-tetramethyl-13'-oxo-5'-triethylsilyloxyspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.322 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.322 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 606.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C32H50O9Si/c1-11-42(12-2,13-3)41-24-14-15-31(10)28(32(24)17-37-32)26(38-19(5)33)22-16-23(36)18(4)25(30(22,8)9)27(39-20(6)34)29(31)40-21(7)35/h22,24,26-29H,11-17H2,1-10H3/t22-,24-,26+,27+,28-,29-,31+,32+/m0/s1 |
| Smiles | CC[Si](CC)(CC)O[C@H]1CC[C@@]2([C@@H]([C@@]13CO3)[C@@H]([C@@H]4CC(=O)C(=C(C4(C)C)[C@H]([C@@H]2OC(=O)C)OC(=O)C)C)OC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients