[(1S,2R,7R,9R,10R,11S,12S)-10-hydroxy-1,5-dimethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
PubChem CID: 162843789
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| Topological Polar Surface Area | 168.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,7R,9R,10R,11S,12S)-10-hydroxy-1,5-dimethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C23H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUIYHYRPRGTYKA-LPKNQZSOSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -3.44 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.309 |
| Compound Name | [(1S,2R,7R,9R,10R,11S,12S)-10-hydroxy-1,5-dimethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 486.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2192868000000012 |
| Inchi | InChI=1S/C23H34O11/c1-10-4-5-22(8-30-11(2)25)13(6-10)33-19-17(29)18(21(22,3)23(19)9-31-23)34-20-16(28)15(27)14(26)12(7-24)32-20/h6,12-20,24,26-29H,4-5,7-9H2,1-3H3/t12-,13-,14-,15+,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 |
| Smiles | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)COC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lotus Pedunculatus (Plant) Rel Props:Source_db:cmaup_ingredients