(1S,3aS,4R,7R,8aR)-4-(hydroxymethyl)-1-methyl-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-2-one
PubChem CID: 10938610
Connections displayed (default: 10).
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3aS,4R,7R,8aR)-4-(hydroxymethyl)-1-methyl-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C21H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHMIZXHFFCWELB-BWWMJFBFSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -1.637 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.131 |
| Compound Name | (1S,3aS,4R,7R,8aR)-4-(hydroxymethyl)-1-methyl-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9537682000000003 |
| Inchi | InChI=1S/C21H36O8/c1-10-13-6-12(5-4-11(8-22)14(13)7-15(10)24)21(2,3)29-20-19(27)18(26)17(25)16(9-23)28-20/h10-14,16-20,22-23,25-27H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,16+,17+,18-,19+,20-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2C[C@@H](CC[C@H]([C@H]2CC1=O)CO)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients