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8-Hydroxymianserin b-D-glucuronide

CAT: 0926-MH09758-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-MH09758-01Size:1 mg
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CAS Number
140695-49-4
MDL Number
MFCD12031539
Smiles
CN1CCN2C (C1) C3=C (CC4=CC=CC=C42) C=C (C=C3) OC5C (C (C (C (O5) C (=O) O) O) O) O
Molecular Formula
C24H28N2O7
Molecular Weight
456.5 g/mol
Controlled
No

Chemical Information

8-Hydroxymianserin b-D-glucuronide
CAS Number140695-49-4
PubChem CID45039479
IUPAC Name3,4,5-trihydroxy-6-[(5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-11-yl)oxy]oxane-2-carboxylic acid
Molecular FormulaC24H28N2O7
Molecular Weight456.5
XLogP-0.8
Topological Polar Surface Area123
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count33
Formal Charge0
Complexity710
SMILES
CN1CCN2C(C1)C3=C(CC4=CC=CC=C42)C=C(C=C3)OC5C(C(C(C(O5)C(=O)O)O)O)O
InChI
InChI=1S/C24H28N2O7/c1-25-8-9-26-17-5-3-2-4-13(17)10-14-11-15(6-7-16(14)18(26)12-25)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h2-7,11,18-22,24,27-29H,8-10,12H2,1H3,(H,30,31)
InChIKey
ITNHGSGVULVUQW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 8-Hydroxymianserin b-D-glucuronide
CAS: 140695-49-4
CID: 45039479
Formula: C24H28N2O7
MW: 456.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.5
XLogP3-0.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass456.18965124
Monoisotopic Mass456.18965124
Topological Polar Surface Area123 Ų
Heavy Atom Count33
Formal Charge0
Complexity710
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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