Norscopolamine
PubChem CID: 92989
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| Compound Synonyms | Norhyoscine, norscopolamine, 4684-28-0, (S)-norscopolamine, Nor Scopolamine, G880Z17K5S, EINECS 225-139-6, NORSCOPOLAMINE [USP-RS], EC 225-139-6, NORSCOPOLAMINE [USP IMPURITY], [7(S)-(1alpha,.2beta,4beta,5alpha,7beta)]-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl (hydroxymethyl)phenylacetate, (7(S)-(1alpha,2beta,4beta,5alpha,7beta))-3-Oxa-9-azatricyclo(3.3.1.02,4)non-7-yl (hydroxymethyl)phenylacetate, NORSCOPOLAMINE (USP-RS), NORSCOPOLAMINE (USP IMPURITY), (7(S)-(1alpha,.2beta,4beta,5alpha,7beta))-3-Oxa-9-azatricyclo(3.3.1.02,4)non-7-yl (hydroxymethyl)phenylacetate, 1.ALPHA.H,5.ALPHA.H-NORTROPAN-3.ALPHA.-OL, 6.BETA.,7.BETA.-EPOXY-, (-)-TROPATE (ESTER), BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, (1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.)-3-OXA-9-AZATRICYCLO(3.3.1.02,4)NON-7-YL ESTER, (.ALPHA.S)-, BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, 3-OXA-9-AZATRICYCLO(3.3.1.02,4)NON-7-YL ESTER, (7(S)-(1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.))-, Benzeneacetic acid, alpha-(hydroxymethyl)-, 3-oxa-9-azatricyclo(3.3.1.0(2,4))non-7-yl ester, (7(S)-(1alpha,2beta,4beta,5alpha,7beta))-, DTXSID30963679, UNII-G880Z17K5S, Benzeneacetic acid, a-(hydroxymethyl)-, (1a,2ss,4ss,5a,7ss)-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, (aS)-, 1aH,5aH-Nortropan-3a-ol, 6ss,7ss-epoxy-, (-)-tropate (ester) (8CI), Benzeneacetic acid, a-(hydroxymethyl)-, 3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, [7(S)-(1a,2ss,4ss,5a,7ss)]-, Norscopolamine (7CI), Norhyoscine, DTXCID501766159, MFCD22666251, AKOS027326579, NS00003138, 1H,5H-Nortropan-3-ol, 6,7-epoxy-, (-)-tropate (ester), Norhyoscine, 1ALPHAH,5ALPHAH-NORTROPAN-3ALPHA-OL, 6BETA,7BETA-EPOXY-, (-)-TROPATE (ESTER), (1R,2R,4S,5S)-3-oxa-9-azatricyclo[3.3.1.0?,?]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate, BENZENEACETIC ACID, ALPHA-(HYDROXYMETHYL)-, (1ALPHA,2BETA,4BETA,5ALPHA,7BETA)-3-OXA-9-AZATRICYCLO(3.3.1.02,4)NON-7-YL ESTER, (ALPHAS)-, BENZENEACETIC ACID, ALPHA-(HYDROXYMETHYL)-, 3-OXA-9-AZATRICYCLO(3.3.1.02,4)NON-7-YL ESTER, (7(S)-(1ALPHA,2BETA,4BETA,5ALPHA,7BETA))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCCC1)CC1CC2CC(C1)C1CC21 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | OC[C@H]cccccc6))))))C=O)OCC[C@@H]N[C@H]C6)[C@@H][C@H]5O3 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Hydroxy acids and derivatives |
| Scaffold Graph Node Level | OC(CC1CCCCC1)OC1CC2NC(C1)C1OC21 |
| Classyfire Subclass | Beta hydroxy acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 393.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2S,4R,5R)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H19NO4 |
| Scaffold Graph Node Bond Level | O=C(Cc1ccccc1)OC1CC2NC(C1)C1OC21 |
| Inchi Key | MOYZEMOPQDTDHA-YQYZCKNZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | norhyoscine, norscopolamine |
| Esol Class | Very soluble |
| Functional Groups | CNC, CO, COC(C)=O, C[C@@H]1O[C@@H]1C |
| Compound Name | Norscopolamine |
| Exact Mass | 289.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 289.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 289.33 |
| 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/C16H19NO4/c18-8-11(9-4-2-1-3-5-9)16(19)20-10-6-12-14-15(21-14)13(7-10)17-12/h1-5,10-15,17-18H,6-8H2/t10?,11-,12-,13+,14-,15+/m1/s1 |
| Smiles | C1[C@@H]2[C@@H]3[C@@H](O3)[C@@H](N2)CC1OC(=O)[C@H](CO)C4=CC=CC=C4 |
| 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 Atropa Belladonna (Plant) Rel Props:Reference:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Brugmansia Suaveolens (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Reference:ISBN:9788172361150 - 4. Outgoing r'ship
FOUND_INto/from Duboisia Myoporoides (Plant) Rel Props:Reference:ISBN:9788172362300 - 5. Outgoing r'ship
FOUND_INto/from Hyoscyamus Albus (Plant) Rel Props:Reference:ISBN:9788172362300