[(1R,2S,5S)-5-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-2-(2,4-dihydroxyphenyl)-3-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone
PubChem CID: 5458824
Connections displayed (default: 10).
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| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,2S,5S)-5-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-2-(2,4-dihydroxyphenyl)-3-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C39H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HATOUTDTQNFTCP-FWAIKWLASA-N |
| Fcsp3 | 0.2051282051282051 |
| Logs | -2.404 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.31 |
| Compound Name | [(1R,2S,5S)-5-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-2-(2,4-dihydroxyphenyl)-3-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 648.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 648.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 648.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.831039600000002 |
| Inchi | InChI=1S/C39H36O9/c1-19(2)4-8-27-30(42)11-10-28(38(27)46)39(47)29-13-23(12-20(3)36(29)26-9-7-24(40)17-31(26)43)37-32(44)14-22(15-33(37)45)34-16-21-5-6-25(41)18-35(21)48-34/h4-7,9-12,14-18,23,29,36,40-46H,8,13H2,1-3H3/t23-,29-,36+/m1/s1 |
| Smiles | CC1=C[C@H](C[C@H]([C@@H]1C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Bombycis (Plant) Rel Props:Source_db:cmaup_ingredients