(3aS,6R,6aR,9aR,9bS)-6,9-dimethyl-3-methylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
PubChem CID: 21636222
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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 | 719.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3aS,6R,6aR,9aR,9bS)-6,9-dimethyl-3-methylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C21H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KOPXWIMKXSMOBB-DEPSYMKBSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -4.526 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.714 |
| Compound Name | (3aS,6R,6aR,9aR,9bS)-6,9-dimethyl-3-methylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 410.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.306570600000001 |
| Inchi | InChI=1S/C21H30O8/c1-9-4-5-12-14(9)18-11(10(2)19(26)28-18)6-7-21(12,3)29-20-17(25)16(24)15(23)13(8-22)27-20/h4,11-18,20,22-25H,2,5-8H2,1,3H3/t11-,12+,13+,14-,15+,16-,17+,18-,20-,21+/m0/s1 |
| Smiles | CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H](CC[C@@]2(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=C)C(=O)O3 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Verbascum Phlomoides (Plant) Rel Props:Source_db:cmaup_ingredients