2-(4-hydroxy-3-methoxyphenyl)-5-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID: 5322014
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| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-hydroxy-3-methoxyphenyl)-5-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Is Pains | False |
| Molecular Formula | C36H34N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVJJOSGFWYDEBL-LHHJGKSTSA-N |
| Fcsp3 | 0.1944444444444444 |
| Rotatable Bond Count | 12.0 |
| Compound Name | 2-(4-hydroxy-3-methoxyphenyl)-5-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.226 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 638.226 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 638.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.0193449404255315 |
| Inchi | InChI=1S/C36H34N2O9/c1-45-30-19-24(8-13-28(30)41)34-33(36(44)38-20-29(42)23-6-11-26(40)12-7-23)27-17-22(18-31(46-2)35(27)47-34)5-14-32(43)37-16-15-21-3-9-25(39)10-4-21/h3-14,17-19,33-34,39-41H,15-16,20H2,1-2H3,(H,37,43)(H,38,44)/b14-5+ |
| Smiles | COC1=CC(=CC2=C1OC(C2C(=O)NCC(=O)C3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)/C=C/C(=O)NCCC5=CC=C(C=C5)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients