methyl (Z)-2-[(3S,5'S,6'R,7'S,8'aS)-6'-ethyl-2-oxo-5'-(2-oxopropyl)spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
PubChem CID: 53326135
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| Compound Synonyms | CHEMBL1668785 |
|---|---|
| Topological Polar Surface Area | 84.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 795.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (Z)-2-[(3S,5'S,6'R,7'S,8'aS)-6'-ethyl-2-oxo-5'-(2-oxopropyl)spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C25H32N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VWNYHBABHBBFQC-ISZZZUSESA-N |
| Fcsp3 | 0.56 |
| Logs | -3.827 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.106 |
| Compound Name | methyl (Z)-2-[(3S,5'S,6'R,7'S,8'aS)-6'-ethyl-2-oxo-5'-(2-oxopropyl)spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 440.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.231 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5269980000000007 |
| Inchi | InChI=1S/C25H32N2O5/c1-5-16-17(18(14-31-3)23(29)32-4)13-22-25(10-11-27(22)21(16)12-15(2)28)19-8-6-7-9-20(19)26-24(25)30/h6-9,14,16-17,21-22H,5,10-13H2,1-4H3,(H,26,30)/b18-14-/t16-,17+,21+,22+,25+/m1/s1 |
| Smiles | CC[C@@H]1[C@H](C[C@H]2[C@]3(CCN2[C@H]1CC(=O)C)C4=CC=CC=C4NC3=O)/C(=C/OC)/C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all