[(2S,3R,4S,5R,6R)-2-[[(1aR,4R,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate
PubChem CID: 44567054
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL464692 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-2-[[(1aR,4R,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C23H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DBBCQBMDBQFIDJ-KZAVYAKWSA-N |
| Fcsp3 | 0.9565217391304348 |
| Logs | -4.273 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.314 |
| Compound Name | [(2S,3R,4S,5R,6R)-2-[[(1aR,4R,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.150016200000001 |
| Inchi | InChI=1S/C23H38O6/c1-11-7-8-14-16(11)17-15(22(17,4)5)9-10-23(14,6)29-21-20(28-13(3)24)19(26)18(25)12(2)27-21/h11-12,14-21,25-26H,7-10H2,1-6H3/t11-,12-,14+,15-,16-,17-,18+,19+,20-,21+,23-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@@]2(C)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C)O)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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