Paspaclavine
(2R,3R,5R,7R)-5,6-dimethyl-3-prop-1-en-2-yl-4-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
Also Known As: Paspaclavine|8-Oxaergoline, 6,7-dimethyl-9-(1-methylethenyl)-, (7alpha,9alpha)-|(2R,3R,5R,7R)-5,6-dimethyl-3-prop-1-en-2-yl-4-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene|(2R,3R,5R,7R)-5,6-dimethyl-3-prop-1-en-2-yl-4-oxa-6,11-diazatetracyclo(7.6.1.02,7.012,16)hexadeca-1(16),9,12,14-tetraene|(6aR,8R,10R,10aR)-7,8-dimethyl-10-(prop-1-en-2-yl)-6,6a,7,8,10,10a-hexahydro-4H-indolo[4,3-fg][3,1]benzoxazine|7,8-Dimethyl-10-(prop-1-en-2-yl)-6,6a,7,8,10,10a-hexahydro-4H-indolo[4,3-fg][3,1]benzoxazine
| Molecular Formula | C18H22N2O |
|---|---|
| Molecular Weight | 282.17322 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 28.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 282.17322 |
| Monoisotopic Mass | 282.17322 |
| Heavy Atoms | 21 |
| Complexity | 437.0 |
Chemical Identifiers
| CAS Number | 52052-65-0 |
|---|---|
| SMILES | C[C@@H]1N([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H](O1)C(=C)C)C |
| InChIKey | KBOWIUHISHXEEI-PTFKWJCZSA-N |
Product Overview
Paspaclavine (CAS 52052-65-0), with molecular formula C18H22N2O and molecular weight 282.17322 g/mol. IUPAC: (2R,3R,5R,7R)-5,6-dimethyl-3-prop-1-en-2-yl-4-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene.
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