(2S,3S,4S,5R,6S)-2-[[(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]-6-methyloxane-3,4,5-triol
PubChem CID: 163094257
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-2-[[(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]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C21H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WKAWIUQHIDXDJS-COFHCHBMSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.996 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.187 |
| Compound Name | (2S,3S,4S,5R,6S)-2-[[(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]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.655986800000001 |
| Inchi | InChI=1S/C21H36O5/c1-10-6-7-12-14(10)15-13(20(15,3)4)8-9-21(12,5)26-19-18(24)17(23)16(22)11(2)25-19/h10-19,22-24H,6-9H2,1-5H3/t10-,11+,12+,13-,14-,15-,16+,17+,18+,19+,21+/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)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