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Tetrandrine 2'-N-β-oxide

CAT: 0013-GTR19280434-01Size: 10 mgDry Ice: NoHazardous: No
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Description
Tetrandrine 2'-N-β-oxide (Saponin YSM4) is a bis-benzylisoquinoline alkaloid with antihyperglycemic properties. At a dose of 1 mg/kg, it can reduce hyperglycemia in Streptozotocin-induced diabetic mice to about 50% of the original level. This compound is primarily studied for its potential in treating type 2 diabetes. Tetrandrine 2'-N-β-oxide can be isolated from Stephania tetrandra.
CAS Number
62828-25-5
Smiles
O (C) C1=C2C3=C (C=C1OC) CCN (C) [C@]3 (CC=4C=C (C (OC) =CC4) OC=5C=CC (C[C@]6 (C7=CC (O2) =C (OC) C=C7CCN6 (C) =O) [H]) =CC5) [H]
Molecular Formula
C38H42N2O7
Molecular Weight
638.76
Notes
For research use only.

Chemical Information

(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-30-oxido-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene

Tetrandrine N2'-oxide has been reported in Cyclea barbata with data available.

CAS Number62828-25-5
PubChem CID44559015
IUPAC Name(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-30-oxido-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
Molecular FormulaC38H42N2O7
Molecular Weight638.7
XLogP6.1
Topological Polar Surface Area76.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count47
Formal Charge0
Complexity1030
SMILES
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C=C7CC[N+]6(C)[O-])OC)O3)C=C5)OC)OC
InChI
InChI=1S/C38H42N2O7/c1-39-15-13-26-21-35(44-5)37(45-6)38-36(26)29(39)17-24-9-12-31(42-3)33(19-24)46-27-10-7-23(8-11-27)18-30-28-22-34(47-38)32(43-4)20-25(28)14-16-40(30,2)41/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-,40?/m0/s1
InChIKey
XOKSQIGOCSEXEF-NGYPEZQGSA-N
Chemical Structure
2D Structure
2D structure of (1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-30-oxido-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
CAS: 62828-25-5
CID: 44559015
Formula: C38H42N2O7
MW: 638.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight638.7
XLogP36.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass638.29920168
Monoisotopic Mass638.29920168
Topological Polar Surface Area76.7 Ų
Heavy Atom Count47
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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