(1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7,16-pentaen-7-ol
PubChem CID: 6436183
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| Compound Synonyms | (E)-ethylidene(hydroxymethyl)[?]ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.3 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | OC[C@H][C@@H]CccccO)ccc6[nH]c9[C@H][N+]%13=C/C=C/C))/[C@H]%17C6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Macroline alkaloids |
| Scaffold Graph Node Level | CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7,16-pentaen-7-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H21N2O2+ |
| Scaffold Graph Node Bond Level | C=C1C=[N+]2C3Cc4c([nH]c5ccccc45)C2CC1C3 |
| Inchi Key | ADFKWOUMZCHRTD-QDHOPYFXSA-O |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | raupine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C=[N+](C)C, CO, cO, c[nH]c |
| Compound Name | (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7,16-pentaen-7-ol |
| Exact Mass | 309.16 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 309.16 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 309.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H20N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,8,12,15,17-18,20,22H,6-7,9H2,1H3/p+1/b10-2-/t12-,15-,17+,18+/m1/s1 |
| Smiles | C/C=C\1/C=[N+]2[C@H]3C[C@H]1[C@H]([C@@H]2CC4=C3NC5=C4C=C(C=C5)O)CO |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Tetraphylla (Plant) Rel Props:Reference:ISBN:9788185042053 - 3. Outgoing r'ship
FOUND_INto/from Rauvolfia Verticillata (Plant) Rel Props:Reference:ISBN:9788185042053