Raumacline
PubChem CID: 11723922
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| Compound Synonyms | Raumacline, (1S,12S,13S,14R,17S,18S)-17-ethyl-3-methyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-14-ol, (1S,12S,13S,14R,17S,18S)-17-ethyl-3-methyl-15-oxa-3,20-diazapentacyclo(10.7.1.02,10.04,9.013,18)icosa-2(10),4,6,8-tetraen-14-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CC2CC2C3CCCCC3CC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | CC[C@@H]CO[C@H][C@H][C@H]6C[C@@H]N[C@H]6Ccc6nC)cc5cccc6))))))))))))))))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Macroline alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C3CC4CCOCC4C(CC21)N3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,12S,13S,14R,17S,18S)-17-ethyl-3-methyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-14-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C1CC2CCOCC2C(C3)N1 |
| Inchi Key | HJYHBSXUKUQLLJ-SPDOYUGHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | raumacline |
| Esol Class | Soluble |
| Functional Groups | CNC, CO[C@H](C)O, cn(c)C |
| Compound Name | Raumacline |
| Exact Mass | 326.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.199 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 326.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26N2O2/c1-3-11-10-24-20(23)18-13(11)8-16-19-14(9-15(18)21-16)12-6-4-5-7-17(12)22(19)2/h4-7,11,13,15-16,18,20-21,23H,3,8-10H2,1-2H3/t11-,13+,15+,16+,18+,20-/m1/s1 |
| Smiles | CC[C@@H]1CO[C@H]([C@H]2[C@H]1C[C@H]3C4=C(C[C@@H]2N3)C5=CC=CC=C5N4C)O |
| 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 Rauvolfia Serpentina (Plant) Rel Props:Reference:https://doi.org/10.1186/s12906-015-0683-7