(1S,16S,19R,21S)-8,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.02,14.03,11.05,10.019,21]henicosa-2(14),3(11),5(10),6,8,12-hexaene
PubChem CID: 102235879
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 25.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C2CCC2CC3CCC4CC(C34)C21 |
| Np Classifier Class | Carbazole alkaloids |
| Deep Smiles | Ccccccc6)cccccc6[nH]9))[C@H][C@H][C@]O6)C)CC[C@H]5C7C)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCC2OC3CCC4CC(C43)C21 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,16S,19R,21S)-8,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.02,14.03,11.05,10.019,21]henicosa-2(14),3(11),5(10),6,8,12-hexaene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H25NO |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1c3c(ccc12)OC1CCC2CC3C21 |
| Inchi Key | YNDNDGLKKJXJED-IVYXGSQZSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | bicyclomahanimbicine |
| Esol Class | Moderately soluble |
| Functional Groups | cOC, c[nH]c |
| Compound Name | (1S,16S,19R,21S)-8,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.02,14.03,11.05,10.019,21]henicosa-2(14),3(11),5(10),6,8,12-hexaene |
| Exact Mass | 331.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 331.194 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 331.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H25NO/c1-12-5-7-16-14(11-12)13-6-8-17-18(21(13)24-16)20-19-15(22(20,2)3)9-10-23(19,4)25-17/h5-8,11,15,19-20,24H,9-10H2,1-4H3/t15-,19+,20+,23+/m1/s1 |
| Smiles | CC1=CC2=C(C=C1)NC3=C2C=CC4=C3[C@H]5[C@@H]6[C@H](C5(C)C)CC[C@@]6(O4)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042084