methyl (1R)-12-ethyl-5-hydroxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5,9-tetraene-10-carboxylate
PubChem CID: 5318208
Connections displayed (default: 10).
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| Topological Polar Surface Area | 74.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (1R)-12-ethyl-5-hydroxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5,9-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C21H24N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HILHZMSRHLWRBI-IRNNGHPXSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.888 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.885 |
| Compound Name | methyl (1R)-12-ethyl-5-hydroxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5,9-tetraene-10-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.174 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4578290444444453 |
| Inchi | InChI=1S/C21H24N2O4/c1-3-20-9-12(18(25)26-2)16-21(13-5-4-11(24)8-14(13)22-16)6-7-23(19(20)21)10-15-17(20)27-15/h4-5,8,15,17,19,22,24H,3,6-7,9-10H2,1-2H3/t15?,17?,19?,20?,21-/m0/s1 |
| Smiles | CCC12CC(=C3[C@@]4(C1N(CC4)CC5C2O5)C6=C(N3)C=C(C=C6)O)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients