(1S,4aS,5aS,6S,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylic acid
PubChem CID: 162914892
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4aS,5aS,6S,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C20H22N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BLXUPISDXRFTCK-ULBYIAAISA-N |
| Fcsp3 | 0.5 |
| Logs | -2.48 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.393 |
| Compound Name | (1S,4aS,5aS,6S,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7262864307692312 |
| Inchi | InChI=1S/C20H22N2O4/c1-11-13-9-22-7-6-20(15-4-2-3-5-16(15)21-19(20)25)17(22)8-12(13)14(10-26-11)18(23)24/h2-5,10-13,17H,6-9H2,1H3,(H,21,25)(H,23,24)/t11-,12-,13-,17-,20-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CN3CC[C@@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)O)C5=CC=CC=C5NC4=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients