methyl (1S,15S,16S,18S,20S)-20-ethyl-15-hydroxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8-tetraene-18-carboxylate
PubChem CID: 11646359
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)C1CCC3CCC4CC5CC4C3C1C52 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)[C@@]O[C@H][C@]C5)CC))[C@H]cn7cccccc6c9CCN%13C[C@@H]%17O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Indolonaphthyridine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)C1CCN3CCC4OC5CC4C3C1N52 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,15S,16S,18S,20S)-20-ethyl-15-hydroxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8-tetraene-18-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24N2O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)c1c3n2C2CC4C(CCN(CC1)C34)O2 |
| Inchi Key | HWNBUNNVNRZPQO-XEOJFFABSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | vincapusine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC, COC(C)=O, cn(c)C |
| Compound Name | methyl (1S,15S,16S,18S,20S)-20-ethyl-15-hydroxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8-tetraene-18-carboxylate |
| Exact Mass | 368.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.174 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H24N2O4/c1-3-20-11-21(19(25)26-2)23-14-7-5-4-6-12(14)13-8-9-22(17(20)16(13)23)10-15(24)18(20)27-21/h4-7,15,17-18,24H,3,8-11H2,1-2H3/t15-,17+,18+,20-,21-/m0/s1 |
| Smiles | CC[C@]12C[C@@]3(N4C5=CC=CC=C5C6=C4[C@H]1N(CC6)C[C@@H]([C@H]2O3)O)C(=O)OC |
| 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 Catharanthus Pusillus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075