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Isotetrandrine 5mg

CAT: 0628-A13411-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A13411-5Size:5 mg
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CAS Number
477-57-6

Chemical Information

Isotetrandrine, (+)-

1-Isotetrandrine has been reported in Laurelia sempervirens, Berberis taliensis, and other organisms with data available.

CAS Number477-57-6
PubChem CID457825
IUPAC Name(1S,14R)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[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 FormulaC38H42N2O6
Molecular Weight622.7
XLogP6.4
Topological Polar Surface Area61.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count46
Formal Charge0
Complexity979
SMILES
CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
InChI
InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m0/s1
InChIKey
WVTKBKWTSCPRNU-XZWHSSHBSA-N
Chemical Structure
2D Structure
2D structure of Isotetrandrine, (+)-
CAS: 477-57-6
CID: 457825
Formula: C38H42N2O6
MW: 622.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight622.7
XLogP36.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass622.30428706
Monoisotopic Mass622.30428706
Topological Polar Surface Area61.9 Ų
Heavy Atom Count46
Formal Charge0
Complexity979
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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