methyl (13E)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
PubChem CID: 5315747
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | RVBBDUUBDPKZFR-TVPGTPATSA-N |
| Fcsp3 | 0.5652173913043478 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Compound Name | methyl (13E)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 412.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (13E)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -3.034413200000001 |
| Inchi | InChI=1S/C23H28N2O5/c1-4-15-12-25-10-9-22-16-7-5-6-8-18(16)24-23(22,25)19(27)11-17(15)21(22,20(28)29-3)13-30-14(2)26/h4-8,17,19,24,27H,9-13H2,1-3H3/b15-4- |
| Smiles | C/C=C\1/CN2CCC34C2(C(CC1C3(COC(=O)C)C(=O)OC)O)NC5=CC=CC=C45 |
| Xlogp | 1.3 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C23H28N2O5 |
- 1. Outgoing r'ship
FOUND_INto/from Plantago Major (Plant) Rel Props:Source_db:cmaup_ingredients