[(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-triethylsilyloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID: 44351534
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| Compound Synonyms | CHEMBL339830 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-triethylsilyloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob | 0.0 |
| Molecular Formula | C32H50O8Si |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLIVETVICYKYSS-QZMRLLAJSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.633 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.752 |
| Compound Name | [(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-triethylsilyloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.327 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.327 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 590.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C32H50O8Si/c1-12-41(13-2,14-3)40-25-15-16-32(11)27(19(25)5)28(37-20(6)33)23-17-24(36)18(4)26(31(23,9)10)29(38-21(7)34)30(32)39-22(8)35/h23,25,27-30H,5,12-17H2,1-4,6-11H3/t23-,25-,27-,28+,29+,30-,32+/m0/s1 |
| Smiles | CC[Si](CC)(CC)O[C@H]1CC[C@@]2([C@@H](C1=C)[C@@H]([C@@H]3CC(=O)C(=C(C3(C)C)[C@H]([C@@H]2OC(=O)C)OC(=O)C)C)OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients