(1S,12S,13R,14S)-15-ethenyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
PubChem CID: 102075607
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CC4CCC3C(C4)CC21 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | OC[C@H][C@@H]Ccc[C@H]N6CC[C@@H]%10C6))C=C))))))[nH]cc5ccO)cc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Macroline alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CC2CC3CCN2C1C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,12S,13R,14S)-15-ethenyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C1CC2CCN1C(C3)C2 |
| Inchi Key | ZWEVQYKAXIUCLP-AMDDAFOPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | neosarpagine |
| Esol Class | Soluble |
| Functional Groups | C=CC, CN(C)C, CO, cO, c[nH]c |
| Compound Name | (1S,12S,13R,14S)-15-ethenyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol |
| Exact Mass | 310.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.168 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 310.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H22N2O2/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/h2-5,10,12,15,17-18,20,22-23H,1,6-9H2/t10?,12-,15+,17-,18-/m0/s1 |
| Smiles | C=CC1CN2[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 | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Rauvolfia Micrantha (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042053