1-[3-[[(1S,2R,3aR,8bR)-1,6,8-trihydroxy-2-(hydroxymethyl)-5-(3-methylbutanoyl)-2,8b-dihydro-1H-furo[2,3-b][1]benzofuran-3a-yl]methyl]-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one
PubChem CID: 46849044
Connections displayed (default: 10).
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| Topological Polar Surface Area | 194.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-[3-[[(1S,2R,3aR,8bR)-1,6,8-trihydroxy-2-(hydroxymethyl)-5-(3-methylbutanoyl)-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 | 3.8 |
| Molecular Formula | C28H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NZSUROVHSDPGTJ-VLVNZMPXSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.517 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.468 |
| Compound Name | 1-[3-[[(1S,2R,3aR,8bR)-1,6,8-trihydroxy-2-(hydroxymethyl)-5-(3-methylbutanoyl)-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 | 546.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 546.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2690201076923096 |
| Inchi | InChI=1S/C28H34O11/c1-11(2)5-15(31)21-17(33)7-14(30)13(25(21)36)9-28-24(26(37)20(10-29)38-28)23-19(35)8-18(34)22(27(23)39-28)16(32)6-12(3)4/h7-8,11-12,20,24,26,29-30,33-37H,5-6,9-10H2,1-4H3/t20-,24-,26-,28-/m1/s1 |
| Smiles | CC(C)CC(=O)C1=C(C=C(C(=C1O)C[C@@]23[C@@H]([C@@H]([C@H](O2)CO)O)C4=C(O3)C(=C(C=C4O)O)C(=O)CC(C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients