methyl (1R,9R,10R,13E,14R,15R)-13-ethylidene-11-formyl-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate
PubChem CID: 163195127
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| Topological Polar Surface Area | 67.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,9R,10R,13E,14R,15R)-13-ethylidene-11-formyl-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C21H24N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NKMFTVSMLXLPDB-MEEWKOTDSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -4.209 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.095 |
| Compound Name | methyl (1R,9R,10R,13E,14R,15R)-13-ethylidene-11-formyl-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.174 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0987290444444446 |
| Inchi | InChI=1S/C21H24N2O4/c1-3-13-11-23(12-24)17-10-14(13)18(19(25)26-2)20-8-9-27-21(17,20)22-16-7-5-4-6-15(16)20/h3-7,12,14,17-18,22H,8-11H2,1-2H3/b13-3-/t14-,17+,18-,20-,21-/m0/s1 |
| Smiles | C/C=C\1/CN([C@@H]2C[C@@H]1[C@H]([C@@]34[C@@]2(NC5=CC=CC=C53)OCC4)C(=O)OC)C=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients