Vincoridine
PubChem CID: 5377720
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| Compound Synonyms | Vincoridine, 2,4(1H)-Cyclo-3,4-secoakuammilan-17-oic acid, 1-methyl-3-oxo-, methyl ester, 13H-3,8a-Methano-1H-azepino[1',2':1,2]pyrrolo[2,3-b]indole, 2,4(1H)-cyclo-3,4-secoakuammilan-17-oic acid deriv., 13H-3,8a-Methano-1H-azepino(1',2':1,2)pyrrolo(2,3-b)indole, 2,4(1H)-cyclo-3,4-secoakuammilan-17-oic acid deriv., methyl (13Z)-13-ethylidene-8-methyl-10-oxo-8,15-diazapentacyclo(10.5.1.01,9.02,7.09,15)octadeca-2,4,6-triene-18-carboxylate, methyl (13Z)-13-ethylidene-8-methyl-10-oxo-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate, Methyl (1R,9S,11R,12E,18R)-12-ethylidene-8-methyl-10-oxo-8,15-diazapentacyclo(9.6.1.0,.0,.0,)octadeca-2,4,6-triene-18-carboxylic acid, Methyl (1R,9S,11R,12E,18R)-12-ethylidene-8-methyl-10-oxo-8,15-diazapentacyclo[9.6.1.0,.0,.0,]octadeca-2,4,6-triene-18-carboxylic acid, 21290-53-9 |
|---|---|
| Topological Polar Surface Area | 49.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (13Z)-13-ethylidene-8-methyl-10-oxo-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Is Pains | False |
| Molecular Formula | C21H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OVWZWXBYBKIZDC-YIXHJXPBSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -3.874 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.866 |
| Compound Name | Vincoridine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.179 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 352.179 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1600600307692313 |
| Inchi | InChI=1S/C21H24N2O3/c1-4-13-12-23-10-9-20-15-7-5-6-8-16(15)22(2)21(20,23)17(24)11-14(13)18(20)19(25)26-3/h4-8,14,18H,9-12H2,1-3H3/b13-4+ |
| Smiles | C/C=C/1\CN2CCC34C2(C(=O)CC1C3C(=O)OC)N(C5=CC=CC=C45)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients