1-[(2R,3aR,8bR)-4',6,6',8-tetrahydroxy-5-(3-methylbutanoyl)-3a-[[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl]spiro[1,8b-dihydrofuro[2,3-b][1]benzofuran-2,2'-3H-1-benzofuran]-5'-yl]-3-methylbutan-1-one
PubChem CID: 57325949
Connections displayed (default: 10).
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| Topological Polar Surface Area | 221.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 1-[(2R,3aR,8bR)-4',6,6',8-tetrahydroxy-5-(3-methylbutanoyl)-3a-[[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl]spiro[1,8b-dihydrofuro[2,3-b][1]benzofuran-2,2'-3H-1-benzofuran]-5'-yl]-3-methylbutan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C39H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWGLBSVQWZDBPR-JLTZTUGZSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -2.717 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.784 |
| Compound Name | 1-[(2R,3aR,8bR)-4',6,6',8-tetrahydroxy-5-(3-methylbutanoyl)-3a-[[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl]spiro[1,8b-dihydrofuro[2,3-b][1]benzofuran-2,2'-3H-1-benzofuran]-5'-yl]-3-methylbutan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 720.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.46311544615385 |
| Inchi | InChI=1S/C39H44O13/c1-16(2)7-23(41)32-27(45)10-22(40)19(35(32)48)14-39-21(31-26(44)11-28(46)34(37(31)51-39)25(43)9-18(5)6)15-38(52-39)13-20-30(50-38)12-29(47)33(36(20)49)24(42)8-17(3)4/h10-12,16-18,21,40,44-49H,7-9,13-15H2,1-6H3/t21-,38+,39-/m1/s1 |
| Smiles | CC(C)CC(=O)C1=C(C2=C(C=C1O)O[C@]3(C2)C[C@@H]4C5=C(C(=C(C=C5O)O)C(=O)CC(C)C)O[C@@]4(O3)CC6=C(C(=C(C=C6O)O)C(=O)CC(C)C)O)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