1-[4,6-dihydroxy-2-[[(2R,3'S)-4,4',6,6'-tetrahydroxy-7,7'-bis(3-methylbutanoyl)-2,2'-spirobi[3H-1-benzofuran]-3'-yl]methyl]-1-benzofuran-5-yl]-3-methylbutan-1-one
PubChem CID: 162901509
Connections displayed (default: 10).
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| Topological Polar Surface Area | 204.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[4,6-dihydroxy-2-[[(2R,3'S)-4,4',6,6'-tetrahydroxy-7,7'-bis(3-methylbutanoyl)-2,2'-spirobi[3H-1-benzofuran]-3'-yl]methyl]-1-benzofuran-5-yl]-3-methylbutan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.2 |
| Molecular Formula | C39H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJDXYBGCRQNMPG-OXYFNFBCSA-N |
| Fcsp3 | 0.4102564102564102 |
| Logs | -3.348 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.477 |
| Compound Name | 1-[4,6-dihydroxy-2-[[(2R,3'S)-4,4',6,6'-tetrahydroxy-7,7'-bis(3-methylbutanoyl)-2,2'-spirobi[3H-1-benzofuran]-3'-yl]methyl]-1-benzofuran-5-yl]-3-methylbutan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 702.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 702.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 702.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.922874482352945 |
| Inchi | InChI=1S/C39H42O12/c1-16(2)7-24(41)33-30(47)14-31-20(36(33)48)10-19(49-31)11-22-32-27(44)13-29(46)35(26(43)9-18(5)6)38(32)51-39(22)15-21-23(40)12-28(45)34(37(21)50-39)25(42)8-17(3)4/h10,12-14,16-18,22,40,44-48H,7-9,11,15H2,1-6H3/t22-,39+/m0/s1 |
| Smiles | CC(C)CC(=O)C1=C(C2=C(C=C1O)OC(=C2)C[C@H]3C4=C(C(=C(C=C4O)O)C(=O)CC(C)C)O[C@]35CC6=C(O5)C(=C(C=C6O)O)C(=O)CC(C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients