Kopsiloscine B
PubChem CID: 24178778
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| Compound Synonyms | kopsiloscine B, dimethyl (1S,9R,16S,17S,18R,21R)-17,18-dihydroxy-2,12-diazahexacyclo(14.2.2.19,12.01,9.03,8.016,21)henicosa-3,5,7-triene-2,18-dicarboxylate, dimethyl (1S,9R,16S,17S,18R,21R)-17,18-dihydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-dicarboxylate, CHEMBL253556, 958247-16-0 |
|---|---|
| Topological Polar Surface Area | 99.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 837.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | dimethyl (1S,9R,16S,17S,18R,21R)-17,18-dihydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C23H28N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GMLJERYGIGLLSG-NQBQLGQDSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -4.223 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.904 |
| Compound Name | Kopsiloscine B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 428.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.195 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 428.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.339732806451614 |
| Inchi | InChI=1S/C23H28N2O6/c1-30-18(27)23(29)17(26)20-8-5-12-24-13-11-21(16(20)24)14-6-3-4-7-15(14)25(19(28)31-2)22(21,23)10-9-20/h3-4,6-7,16-17,26,29H,5,8-13H2,1-2H3/t16-,17-,20-,21+,22-,23+/m0/s1 |
| Smiles | COC(=O)[C@@]1([C@H]([C@]23CCCN4[C@@H]2[C@@]5([C@]1(CC3)N(C6=CC=CC=C65)C(=O)OC)CC4)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients