[(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] 2-methylbutanoate
PubChem CID: 44567060
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL464464 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| 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] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C26H44O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WSKBKHXYHUTYKP-MZBXDKBKSA-N |
| Fcsp3 | 0.9615384615384616 |
| Logs | -5.179 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.031 |
| 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] 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 452.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.160918400000003 |
| Inchi | InChI=1S/C26H44O6/c1-8-13(2)23(29)31-22-21(28)20(27)15(4)30-24(22)32-26(7)12-11-17-19(25(17,5)6)18-14(3)9-10-16(18)26/h13-22,24,27-28H,8-12H2,1-7H3/t13?,14-,15-,16+,17-,18-,19-,20+,21+,22-,24+,26-/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@]2(CC[C@@H]3[C@@H](C3(C)C)[C@H]4[C@@H]2CC[C@H]4C)C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calendula Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all