(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
Formula:C20H23NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is a drug-like molecule.
| MolName | (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol |
| MolecularFormula | C20H23NO3 |
| Smiles | O[C@H]1C=C[C@@H]([C@@H](C2)N(CC3CC3)CC3)[C@@]33c4c2ccc(O)c4O[C@H]13 |
| InChI | InChI=1S/C20H23NO3/c22-15-5-3-12-9-14-13-4-6-16(23)19-20(13,17(12)18(15)24-19)7-8-21(14)10-11-1-2-11/h3-6,11,13-14,16,19,22-23H,1-2,7-10H2/t13-,14-,16-,19-,20-/m0/s1 |
| InChIK | QZYZSIRGEVMEPZ-OLOWNEEMSA-N |
| TotalMolweight | 325.407 |
| Molweight | 325.407 |
| MonoisotopicMass | 325.167794 |
| CLogP | 1.9811 |
| CLogS | -3.363 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 220.73 |
| Relative PSA | 0.18008 |
| PolarSurfaceArea | 52.93 |
| Druglikeness | 4.8233 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 16 |
| Symmetricatoms | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol | 2 - (4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
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