dimethyl (1S,9S,10R,11S,12S,19S)-12-ethyl-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate
PubChem CID: 162871958
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| Topological Polar Surface Area | 79.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | dimethyl (1S,9S,10R,11S,12S,19S)-12-ethyl-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C24H30N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PKGMBIOEGLBVKD-JBYPSEEJSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -3.988 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.042 |
| Compound Name | dimethyl (1S,9S,10R,11S,12S,19S)-12-ethyl-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 426.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.093106406451615 |
| Inchi | InChI=1S/C24H30N2O5/c1-5-22-11-8-13-26-14-12-23(19(22)26)15-9-6-7-10-16(15)25(2)20(23)24(29,21(28)31-4)17(22)18(27)30-3/h6-11,17,19-20,29H,5,12-14H2,1-4H3/t17-,19-,20-,22-,23-,24+/m0/s1 |
| Smiles | CC[C@@]12C=CCN3[C@@H]1[C@@]4(CC3)[C@@H]([C@]([C@H]2C(=O)OC)(C(=O)OC)O)N(C5=CC=CC=C45)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients