[(2R,3S,4R,5S,6R)-6-[[(1aR,4S,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-2-methyloxan-3-yl] acetate
PubChem CID: 162958622
Connections displayed (default: 10).
Loading graph...
| 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;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3S,4R,5S,6R)-6-[[(1aR,4S,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-2-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C23H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JBSMTOQVTJOQST-SKGUZJGISA-N |
| Fcsp3 | 0.9565217391304348 |
| Logs | -4.076 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.323 |
| Compound Name | [(2R,3S,4R,5S,6R)-6-[[(1aR,4S,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-2-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)29-21-19(26)18(25)20(12(2)27-21)28-13(3)24/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)OC(=O)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Attenuata (Plant) Rel Props:Source_db:cmaup_ingredients