(1R)-1-[2-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]ethyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
PubChem CID: 102113529
Connections displayed (default: 10).
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R)-1-[2-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]ethyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C29H33NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QGCSPPKMXOJFEM-PFPZSTESSA-N |
| Fcsp3 | 0.3793103448275862 |
| Logs | -3.227 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.41 |
| Compound Name | (1R)-1-[2-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]ethyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 507.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 507.226 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 507.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.036614600000001 |
| Inchi | InChI=1S/C29H33NO7/c1-34-25-13-18(5-7-23(25)32)28-21(15-31)20-10-16(11-27(36-3)29(20)37-28)4-6-22-19-14-26(35-2)24(33)12-17(19)8-9-30-22/h5,7,10-14,21-22,28,30-33H,4,6,8-9,15H2,1-3H3/t21-,22+,28+/m0/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)CC[C@@H]4C5=CC(=C(C=C5CCN4)O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lobelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients