(11S,12R,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-tetraene-11,14-diol
PubChem CID: 101641322
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.7 |
| Hydrogen Bond Donor Count | 3.0 |
| 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]6CCN[C@H]6[C@H]cc6nC)cc5cccc6)))))))))O))))))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Macroline alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C3CC4CCOCC4C(CC21)N3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (11S,12R,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-tetraene-11,14-diol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26N2O3 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C1CC2CCOCC2C(C3)N1 |
| Inchi Key | MRVRYGOAJGOYRP-OFAOMQSZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 6alpha-hydroxyraumacline |
| Esol Class | Soluble |
| Functional Groups | CNC, CO, CO[C@H](C)O, cn(c)C |
| Compound Name | (11S,12R,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-tetraene-11,14-diol |
| Exact Mass | 342.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 342.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26N2O3/c1-3-10-9-25-20(24)15-12(10)8-13-18-16(19(23)17(15)21-13)11-6-4-5-7-14(11)22(18)2/h4-7,10,12-13,15,17,19-21,23-24H,3,8-9H2,1-2H3/t10-,12+,13?,15+,17-,19+,20-/m1/s1 |
| Smiles | CC[C@@H]1CO[C@H]([C@H]2[C@H]1CC3C4=C([C@@H]([C@@H]2N3)O)C5=CC=CC=C5N4C)O |
| 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 Rauvolfia Serpentina (Plant) Rel Props:Reference:ISBN:9788185042145