(1'S,2'S,3S,3aR,4'S,8R,8'R,8aR,9aR,12'R)-8,15'-dihydroxy-2',5,8a,11'-tetramethyl-7'-methylidenespiro[5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-2,6'-dione
PubChem CID: 102106318
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1'S,2'S,3S,3aR,4'S,8R,8'R,8aR,9aR,12'R)-8,15'-dihydroxy-2',5,8a,11'-tetramethyl-7'-methylidenespiro[5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-2,6'-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C30H38O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGMMZFIBUILTBJ-LOIINJDASA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.592 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.67 |
| Compound Name | (1'S,2'S,3S,3aR,4'S,8R,8'R,8aR,9aR,12'R)-8,15'-dihydroxy-2',5,8a,11'-tetramethyl-7'-methylidenespiro[5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-2,6'-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 494.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6013936000000015 |
| Inchi | InChI=1S/C30H38O6/c1-13-6-7-23(31)28(5)11-22-20(10-18(13)28)30(27(34)36-22)12-29-14(2)8-21-17(15(3)26(33)35-21)9-19(29)16(4)24(30)25(29)32/h10,13-14,17,20-25,31-32H,3,6-9,11-12H2,1-2,4-5H3/t13?,14-,17+,20-,21-,22+,23+,24-,25?,28+,29-,30-/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@H](CC3=C([C@H]4C([C@@]13C[C@]45[C@H]6C=C7C(CC[C@H]([C@@]7(C[C@H]6OC5=O)C)O)C)O)C)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients