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Atherospermidine

CAT: 0013-GTR19195569-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195569-02Size:50 mg
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Description
Atherospermidine is an aporphine alkaloid isolated from Artabotrys maingayi, known for its smooth muscle relaxant properties. This compound is utilized in pharmacological research to investigate mechanisms of vasodilation and smooth muscle contraction in both in vitro and ex vivo experimental models.
CAS Number
3912-57-0
Smiles
O (C) C1=C2C3=C (C4=C1OCO4) C=5C (C (=O) C3=NC=C2) =CC=CC5
Molecular Formula
C18H11NO4
Molecular Weight
305.28
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Atherospermidine

Atherospermidine is an oxoaporphine alkaloid.

CAS Number3912-57-0
PubChem CID77514
IUPAC Name7-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
Molecular FormulaC18H11NO4
Molecular Weight305.3
XLogP3.4
Topological Polar Surface Area57.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity497
SMILES
COC1=C2C(=C3C4=CC=CC=C4C(=O)C5=NC=CC1=C35)OCO2
InChI
InChI=1S/C18H11NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-7H,8H2,1H3
InChIKey
MDFFNDBAEOHIDY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Atherospermidine
CAS: 3912-57-0
CID: 77514
Formula: C18H11NO4
MW: 305.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight305.3
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass305.06880783
Monoisotopic Mass305.06880783
Topological Polar Surface Area57.7 Ų
Heavy Atom Count23
Formal Charge0
Complexity497
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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