methyl (1R,9R,10S,12R,19R)-11-acetyloxy-12-ethyl-3-[(13S,15R,17R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-oxido-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
PubChem CID: 44559354
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL524689 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3C4CCCCC4CC3C(C3CCCC4CC5CCC6CCCC7CCC5(C67)C43)CC(C1)C2 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COcccNC)[C@@H][C@@]c5cc9)[C@]C[C@@H]C[C@]O)CC))C[N+]C6)CCcc%11[nH]cc5cccc6)))))))))))[O-])))))))C=O)OC))))))CCN[C@H]5[C@@]C[C@]9O)C=O)OC))))OC=O)C))))CC))C=CC6 |
| Heavy Atom Count | 60.0 |
| Classyfire Class | Plumeran-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CCCC(CC1C1CCCC3NC4CCC5CCCN6CCC4(C31)C56)C2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1R,9R,10S,12R,19R)-11-acetyloxy-12-ethyl-3-[(13S,15R,17R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-oxido-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C46H58N4O10 |
| Scaffold Graph Node Bond Level | C1=CC2CCC3Nc4cccc(C5CC6CCC[NH+](CCc7c5[nH]c5ccccc75)C6)c4C34CCN(C1)C24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUJJODOHYGFANA-OIYSDROBSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5869565217391305 |
| Logs | -3.664 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.433 |
| Synonyms | leurosidine-nb-oxide |
| Esol Class | Poorly soluble |
| Functional Groups | CC=CC, CN(C)C, CO, COC(C)=O, C[N+](C)(C)[O-], cN(C)C, cOC, c[nH]c |
| Compound Name | methyl (1R,9R,10S,12R,19R)-11-acetyloxy-12-ethyl-3-[(13S,15R,17R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-oxido-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 826.415 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 826.415 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 827.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.583925599999999 |
| Inchi | InChI=1S/C46H58N4O10/c1-8-42(54)23-28-24-45(40(52)58-6,36-31(15-20-50(56,25-28)26-42)30-13-10-11-14-33(30)47-36)32-21-29(57-5)22-34-35(32)44-17-19-49-18-12-16-43(9-2,37(44)49)39(60-27(3)51)46(55,41(53)59-7)38(44)48(34)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39?,42+,43+,44+,45-,46-,50?/m0/s1 |
| Smiles | CC[C@]1(C[C@H]2C[C@@](C3=C(CC[N+](C2)(C1)[O-])C4=CC=CC=C4N3)(C5=C6C(=CC(=C5)OC)N([C@@H]7[C@]68CCN9[C@H]8[C@@](C=CC9)(C([C@@]7(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC)O |
| Nring | 9.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all