(3aS)-3,6,9-trimethylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID: 5318690
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 732.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3aS)-3,6,9-trimethylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C21H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NFPFDUCKBQMYPB-YSIYOWEOSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.314 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.608 |
| Compound Name | (3aS)-3,6,9-trimethylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1176714000000003 |
| Inchi | InChI=1S/C21H28O8/c1-8-4-5-11-9(2)13(6-12-10(3)20(26)29-19(12)15(8)11)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11?,12-,13?,14+,15?,16+,17-,18+,19?,21+/m0/s1 |
| Smiles | C=C1CCC2C1C3[C@@H](CC(C2=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=C)C(=O)O3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients