Kopsiloscine D
PubChem CID: 24178779
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| Compound Synonyms | kopsiloscine D, dimethyl (1S,9R,16S,17S,18R,21R)-17,18-dihydroxy-6-methoxy-2,12-diazahexacyclo(14.2.2.19,12.01,9.03,8.016,21)henicosa-3(8),4,6-triene-2,18-dicarboxylate, dimethyl (1S,9R,16S,17S,18R,21R)-17,18-dihydroxy-6-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate, CHEMBL402499, 958247-17-1 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | dimethyl (1S,9R,16S,17S,18R,21R)-17,18-dihydroxy-6-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C24H30N2O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PJDRFJGYWGPIGZ-RDVCTWCYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.295 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.994 |
| Compound Name | Kopsiloscine D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.205 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.432313654545456 |
| Inchi | InChI=1S/C24H30N2O7/c1-31-14-5-6-16-15(13-14)22-10-12-25-11-4-7-21(17(22)25)8-9-23(22,26(16)20(29)33-3)24(30,18(21)27)19(28)32-2/h5-6,13,17-18,27,30H,4,7-12H2,1-3H3/t17-,18-,21-,22+,23-,24+/m0/s1 |
| Smiles | COC1=CC2=C(C=C1)N([C@]34[C@]25CCN6[C@H]5[C@](CCC6)(CC3)[C@@H]([C@]4(C(=O)OC)O)O)C(=O)OC |
| 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