Atherospermidine
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Basic information
- CAS
3912-57-0- Standard SMILES
COc1c2c(c3c4c(nccc14)C(=O)c1ccccc1-3)OCO2- InChIKey
MDFFNDBAEOHIDY-UHFFFAOYSA-N- Molecular formula
- C18H11NO4
- Average molar mass
- 305.3 g/mol
- Monoisotopic mass
- 305.06880783
Overview
Atherospermidine is an oxoaporphine alkaloid.
Names & identifiers
- Preferred name
- Atherospermidine
- IUPAC
- 7-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),9,11,14,16,18-octaen-13-one
- English name
- atherospermidine
- Molecular formula
- C18H11NO4
- Molecular weight
- 305.28424
Names & synonyms
Atherospermidine3912-57-0E21QMO70E2NSC-93680Noraporphin-7-one, 4,5,6,6a-tetradehydro-3-methoxy-1,2-(methylenedioxy)-CHEBI:28780DTXSID401923724-Methoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one4-methoxy-8H-benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-one8H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-one, 4-methoxy-7-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),9,11,14,16,18-octaen-13-one8H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-8-one, 4-methoxy-
Show more names
4-Methoxy-8H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-8-one4,5,6,6a-Tetradehydro-3-methoxy-1,2-(methylenedioxy)noraporphin-7-one
4-methoxy-8H-(1,3)benzodioxolo(6,5,4-de)benzo(g)quinolin-8-one7-methoxy-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1,6,8(20),9,11,14,16,18-octaen-13-oneRefChem:115414DTXCID50114863AntherospermidineLiriodenine, 3-methoxy-4,5,6,6a-tetradehydro-3-methoxy-1,2-(methylenedioxy)-noraporphin-7-oneNSC 93680
Database identifiers
- CAS
3912-57-0- PubChem CID
- 77514
- DTXSID
DTXSID40192372- ChEMBL
CHEMBL389400、CHEMBL4845964- ChEBI
CHEBI:28780- UNII
- E21QMO70E2
- Nikkaji
- J104.155J
Properties
Computed structural propertiesFilling in
- XLogP
- 3.4
- Topological polar surface area
- 57.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 497
Physicochemical properties
- FDA UNII
- 21 QMO70E2 · E21QMO70E2
Chemistry & industry
Additional notes
DefinitionChEBI: Atherospermidine is an oxoaporphine alkaloid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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