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Jatrorrhizine Hydroxide

CAT: 0572-TRC-J210900-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-J210900-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
483-43-2
Synonyms
7,8,13,13a-tetradehydro-3-hydroxy-2,9,10-trimethoxy-Berbinium, hydroxide; Neprotine hydroxide
Hazard Statement
Harmful if swallowed.
Smiles
OC1=C(OC)C=C2C(CC[N+]3=C2C=C(C=CC(OC)=C4OC)C4=C3)=C1.[OH-]
Molecular Formula
C20H21NO5
Molecular Weight
355.38
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Jatrorrhizine hydroxide
CAS Number483-43-2
PubChem CID12304700
IUPAC Name2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol hydroxide
Molecular FormulaC20H21NO5
Molecular Weight355.4
Topological Polar Surface Area52.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity461
SMILES
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC.[OH-]
InChI
InChI=1S/C20H19NO4.H2O/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3;/h4-5,8-11H,6-7H2,1-3H3;1H2
InChIKey
FLLCSIZPVWDZQO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Jatrorrhizine hydroxide
CAS: 483-43-2
CID: 12304700
Formula: C20H21NO5
MW: 355.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight355.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass355.14197277
Monoisotopic Mass355.14197277
Topological Polar Surface Area52.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity461
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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