[(1R,2S,3E,5S,7E,10R,13S)-2,10,13-triacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-5-bicyclo[9.3.1]pentadeca-3,7,11-trienyl] acetate
PubChem CID: 100959013
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| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,2S,3E,5S,7E,10R,13S)-2,10,13-triacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-5-bicyclo[9.3.1]pentadeca-3,7,11-trienyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C28H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BLAPWNMEZAESHV-GMRVMXMKSA-N |
| Fcsp3 | 0.6071428571428571 |
| Logs | -4.228 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.256 |
| Compound Name | [(1R,2S,3E,5S,7E,10R,13S)-2,10,13-triacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-5-bicyclo[9.3.1]pentadeca-3,7,11-trienyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 534.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.467732400000002 |
| Inchi | InChI=1S/C28H38O10/c1-14-9-10-22(35-16(3)30)20(13-29)11-24(37-18(5)32)21-12-23(36-17(4)31)15(2)25(28(21,7)8)27(26(14)34)38-19(6)33/h9,11,21-24,27,29H,10,12-13H2,1-8H3/b14-9+,20-11+/t21-,22-,23-,24-,27+/m0/s1 |
| Smiles | C/C/1=C\C[C@@H](/C(=C/[C@@H]([C@@H]2C[C@@H](C(=C(C2(C)C)[C@H](C1=O)OC(=O)C)C)OC(=O)C)OC(=O)C)/CO)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients