[(3S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
PubChem CID: 91746610
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| Compound Synonyms | WTQYWNWRJNXDEG-UJDPBXBYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCCC1)CC1CC2CCC(C2)C1 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | OCCcccccc6))))))C=O)O[C@H]CCC[C@@H]CC7)N5C)))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | OC(CC1CCCCC1)OC1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 396.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H23NO4 |
| Scaffold Graph Node Bond Level | O=C(Cc1ccccc1)OC1CC2CCC(C1)N2 |
| Inchi Key | WTQYWNWRJNXDEG-UJDPBXBYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 6β-hydroxy-hyoscyamine, 6β-hydroxyhyoscyamine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CN(C)C, CO |
| Compound Name | [(3S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate |
| Exact Mass | 305.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 305.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 305.4 |
| 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/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12?,13-,14?,15?,16-/m0/s1 |
| Smiles | CN1C2C[C@@H](CC1[C@H](C2)O)OC(=O)C(CO)C3=CC=CC=C3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Duboisia Myoporoides (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Hyoscyamus Albus (Plant) Rel Props:Reference:ISBN:9788172362300 - 3. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Reference:ISBN:9788172362300