methyl (E)-2-[(2R,6'S,7'R,8'aR)-6'-ethyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
PubChem CID: 163188592
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| Topological Polar Surface Area | 67.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (E)-2-[(2R,6'S,7'R,8'aR)-6'-ethyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C22H28N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZGFZEUQTWZGDLW-QSICRDFISA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -4.959 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.98 |
| Compound Name | methyl (E)-2-[(2R,6'S,7'R,8'aR)-6'-ethyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.205 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 384.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9549226285714285 |
| Inchi | InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(20(25)15-7-5-6-8-18(15)23-22)19(24)11-16(14)17(13-27-2)21(26)28-3/h5-8,13-14,16,19,23H,4,9-12H2,1-3H3/b17-13+/t14-,16-,19-,22-/m1/s1 |
| Smiles | CC[C@@H]1CN2CC[C@@]3([C@H]2C[C@H]1/C(=C\OC)/C(=O)OC)C(=O)C4=CC=CC=C4N3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cestrum Parqui (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Monostroma Nitidum (Plant) Rel Props:Source_db:cmaup_ingredients