(1'R,2'R,3S,5'S,6'S,8'S,11'S)-2'-[(1R)-1-hydroxyethyl]-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
PubChem CID: 101601182
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C12C1CCC3C(C1)C1CCC3C12 |
| Np Classifier Class | Strychnos type |
| Deep Smiles | CNC[C@@][C@@H][C@H]5[C@@H][C@H]5C[C@@H][C@]7C=O)Ncc5cccc6)))))))))OC6))))))))[C@H]O)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Gelsemium alkaloids |
| Scaffold Graph Node Level | OC1NC2CCCCC2C12C1CC3C(CO1)C1NCC3C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1'R,2'R,3S,5'S,6'S,8'S,11'S)-2'-[(1R)-1-hydroxyethyl]-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24N2O3 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C12C1CC3C(CO1)C1NCC3C12 |
| Inchi Key | JDFOFHZAWHYLEB-RPNCFXRPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 19-(r)-hydroxydihydrogelsemine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC, cNC(C)=O |
| Compound Name | (1'R,2'R,3S,5'S,6'S,8'S,11'S)-2'-[(1R)-1-hydroxyethyl]-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one |
| Exact Mass | 340.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24N2O3/c1-10(23)19-9-22(2)16-11-8-25-15(7-13(11)19)20(17(16)19)12-5-3-4-6-14(12)21-18(20)24/h3-6,10-11,13,15-17,23H,7-9H2,1-2H3,(H,21,24)/t10-,11+,13-,15+,16-,17+,19-,20+/m1/s1 |
| Smiles | C[C@H]([C@@]12CN([C@H]3[C@@H]1[C@@]4([C@@H]5C[C@@H]2[C@@H]3CO5)C6=CC=CC=C6NC4=O)C)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Reference:ISBN:9788172362300