[(1S,12S,13R,16S,17S,18R)-7-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7-tetraen-17-yl]methanol
PubChem CID: 118715156
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3338234 |
|---|---|
| Topological Polar Surface Area | 46.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,12S,13R,16S,17S,18R)-7-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7-tetraen-17-yl]methanol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C22H30N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GQFQLUZOFRJACZ-SNUJFQBTSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -2.569 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.084 |
| Compound Name | [(1S,12S,13R,16S,17S,18R)-7-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7-tetraen-17-yl]methanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.226 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 370.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6755232666666675 |
| Inchi | InChI=1S/C22H30N2O3/c1-12-17(10-25)14-8-21-22-16(9-20(23(21)2)18(14)11-27-12)15-7-13(26-4)5-6-19(15)24(22)3/h5-7,12,14,17-18,20-21,25H,8-11H2,1-4H3/t12-,14-,17-,18+,20-,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@@H]2C[C@H]3C4=C(C[C@@H]([C@@H]2CO1)N3C)C5=C(N4C)C=CC(=C5)OC)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients