1-[3-[[(1R,3aR,8bS)-6,8-dihydroxy-5-(3-methylbutanoyl)-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-2,8b-dihydro-1H-furo[2,3-b][1]benzofuran-3a-yl]methyl]-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one
PubChem CID: 46849043
Connections displayed (default: 10).
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| Topological Polar Surface Area | 232.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 1-[3-[[(1R,3aR,8bS)-6,8-dihydroxy-5-(3-methylbutanoyl)-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-2,8b-dihydro-1H-furo[2,3-b][1]benzofuran-3a-yl]methyl]-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C38H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AGESONJCHQVONG-NHDVYDBQSA-N |
| Fcsp3 | 0.4473684210526316 |
| Logs | -2.823 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.567 |
| Compound Name | 1-[3-[[(1R,3aR,8bS)-6,8-dihydroxy-5-(3-methylbutanoyl)-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-2,8b-dihydro-1H-furo[2,3-b][1]benzofuran-3a-yl]methyl]-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 708.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 708.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 708.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.918169870588238 |
| Inchi | InChI=1S/C38H44O13/c1-15(2)7-21(40)30-25(44)10-20(39)18(35(30)48)13-38-34(33-28(47)12-27(46)32(37(33)51-38)23(42)9-17(5)6)19(14-50-38)29-24(43)11-26(45)31(36(29)49)22(41)8-16(3)4/h10-12,15-17,19,34,39,43-49H,7-9,13-14H2,1-6H3/t19-,34-,38+/m0/s1 |
| Smiles | CC(C)CC(=O)C1=C(C=C(C(=C1O)C[C@@]23[C@@H]([C@@H](CO2)C4=C(C(=C(C=C4O)O)C(=O)CC(C)C)O)C5=C(O3)C(=C(C=C5O)O)C(=O)CC(C)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients