methyl (1R,9R,16S,18R,21S)-6-[(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate
PubChem CID: 132966072
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3C4CCCCC4C4C(C5CCC6CC78CCC9(CCCC%10CCC7(C6C5)C%109)CC8)CC(C1)C2C34 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)[C@@H]C[C@@]CCCN[C@@H]6[C@@][C@]%10CC%10))Ncc5cccc6))[C@H]C[C@]CC))CCCN[C@@H]6cn%10cccccc6c9CC%13)))))))))))))))))))))))))CC5 |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Aspidofractine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)C1CCN3CCCC4CC(C5CCC6NC78CCC9(CCCN%10CCC7(C6C5)C%109)CC8)N2C1C43 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1R,9R,16S,18R,21S)-6-[(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 6.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H48N4O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)c1c3n2C(c2ccc4c(c2)C25CCN6CCCC7(CCC2(CC7)N4)C65)CC2CCCN(CC1)C32 |
| Inchi Key | BIJHVDNGQCIFEQ-LSBWAQMJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | norpleiomutine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, COC(C)=O, cNC, cn(c)C |
| Compound Name | methyl (1R,9R,16S,18R,21S)-6-[(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate |
| Exact Mass | 616.378 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.378 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 616.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H48N4O2/c1-3-37-13-6-18-42-20-12-27-26-8-4-5-9-31(26)44(33(27)34(37)42)32(24-37)25-10-11-30-28(22-25)39-17-21-43-19-7-14-38(36(39)43)15-16-40(39,41-30)29(23-38)35(45)46-2/h4-5,8-11,22,29,32,34,36,41H,3,6-7,12-21,23-24H2,1-2H3/t29-,32+,34+,36-,37-,38-,39+,40+/m0/s1 |
| Smiles | CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@H](C2)C6=CC7=C(C=C6)N[C@]89[C@]71CCN2[C@H]1[C@@](CCC2)(CC8)C[C@H]9C(=O)OC |
| 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 Hunteria Zeylanica (Plant) Rel Props:Reference:ISBN:9788185042114