methyl (1'S,2S,7'S,9'S)-9'-[(1R)-1-hydroxyethyl]-6-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate
PubChem CID: 101133884
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC12CCC1CC3CCC1C2C3 |
| Np Classifier Class | Amarylidaceae alkaloids, Iboga type |
| Deep Smiles | COC=O)[C@@]C[C@H]CNC6[C@H]C6)[C@H]O)C))))CC[C@]8NccC5=O))cccc6)OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Quinolizidines |
| Scaffold Graph Node Level | OC1C2CCCCC2NC12CCN1CC3CCC1C2C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1'S,2S,7'S,9'S)-9'-[(1R)-1-hydroxyethyl]-6-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H28N2O5 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2NC12CCN1CC3CCC1C2C3 |
| Inchi Key | JHHVBOHRLGSLAJ-CISRQMPOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | ervatine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O, cC(C)=O, cNC, cOC |
| Compound Name | methyl (1'S,2S,7'S,9'S)-9'-[(1R)-1-hydroxyethyl]-6-methoxy-3-oxospiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate |
| Exact Mass | 400.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.2 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H28N2O5/c1-12(25)16-8-13-10-21(20(27)29-3)18(16)24(11-13)7-6-22(21)19(26)15-5-4-14(28-2)9-17(15)23-22/h4-5,9,12-13,16,18,23,25H,6-8,10-11H2,1-3H3/t12-,13+,16-,18?,21-,22-/m1/s1 |
| Smiles | C[C@H]([C@H]1C[C@H]2C[C@@]3(C1N(C2)CC[C@@]34C(=O)C5=C(N4)C=C(C=C5)OC)C(=O)OC)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids, Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Alternifolia (Plant) Rel Props:Reference:ISBN:9770972795006