methyl 2-[(1S,15R,16R,19R,20R)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-19-yl]acetate
PubChem CID: 162916977
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 74.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl 2-[(1S,15R,16R,19R,20R)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-19-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C22H28N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JFXKBFPAEBJNEN-OHNMBIEGSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.666 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.54 |
| Compound Name | methyl 2-[(1S,15R,16R,19R,20R)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-19-yl]acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.205 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 384.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5299083428571443 |
| Inchi | InChI=1S/C22H28N2O4/c1-22(26)17-11-24-8-7-15-14-5-3-4-6-18(14)23-21(15)19(24)10-16(17)13(12-28-22)9-20(25)27-2/h3-6,13,16-17,19,23,26H,7-12H2,1-2H3/t13-,16+,17-,19-,22+/m0/s1 |
| Smiles | C[C@@]1([C@H]2CN3CCC4=C([C@@H]3C[C@@H]2[C@H](CO1)CC(=O)OC)NC5=CC=CC=C45)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lansium Domesticum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Symphytum Orientale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Toxicodendron Vernicifluum (Plant) Rel Props:Source_db:cmaup_ingredients