(1R,11R,13S,14S,15R)-14,15-dimethoxy-20-methyl-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2,4(8),9-triene-16,19-dione
PubChem CID: 44577170
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| Compound Synonyms | CHEMBL513850 |
|---|---|
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,11R,13S,14S,15R)-14,15-dimethoxy-20-methyl-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2,4(8),9-triene-16,19-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C20H21NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JCBUXRPOTHJGDK-RACLHMPKSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.341 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.511 |
| Compound Name | (1R,11R,13S,14S,15R)-14,15-dimethoxy-20-methyl-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2,4(8),9-triene-16,19-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 387.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 387.132 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 387.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1108770285714296 |
| Inchi | InChI=1S/C20H21NO7/c1-21-16(23)8-18-6-12(22)17(24-2)20(25-3)19(18,21)7-15(28-20)10-4-13-14(5-11(10)18)27-9-26-13/h4-5,15,17H,6-9H2,1-3H3/t15-,17-,18-,19+,20-/m1/s1 |
| Smiles | CN1C(=O)C[C@@]23[C@]14C[C@H](C5=CC6=C(C=C52)OCO6)O[C@@]4([C@@H](C(=O)C3)OC)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pericampylus Glaucus (Plant) Rel Props:Source_db:cmaup_ingredients