(1R,3R,4Z,8S,10S,11S)-8-(2-amino-4-methoxyphenyl)-4-ethylidene-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one
PubChem CID: 122183792
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| Compound Synonyms | CHEMBL3597663 |
|---|---|
| Topological Polar Surface Area | 64.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3R,4Z,8S,10S,11S)-8-(2-amino-4-methoxyphenyl)-4-ethylidene-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C20H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GJTBZLZKFLDAQJ-WSIGHSHASA-N |
| Fcsp3 | 0.55 |
| Logs | -3.696 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.689 |
| Compound Name | (1R,3R,4Z,8S,10S,11S)-8-(2-amino-4-methoxyphenyl)-4-ethylidene-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6703226000000004 |
| Inchi | InChI=1S/C20H24N2O3/c1-3-11-9-22-17-8-20(19(22)23,18-7-13(11)14(17)10-25-18)15-5-4-12(24-2)6-16(15)21/h3-6,13-14,17-18H,7-10,21H2,1-2H3/b11-3+/t13-,14-,17-,18+,20-/m0/s1 |
| Smiles | C/C=C/1\CN2[C@H]3C[C@@](C2=O)([C@H]4C[C@@H]1[C@@H]3CO4)C5=C(C=C(C=C5)OC)N |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients