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Minocycline Impurity 39

CAT: 1299-RM-M140339-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M140339-01Size:10 mg
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CAS Number
2250181-31-6
Synonyms
(4S,4aS,5aR,12aS) -4,7-bis (dimethylamino) -9- ((1,3-dioxoisoindolin-2-yl) methyl) -3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
Molecular Formula
C32H32N4O9
Molecular Weight
616.63
Target Alternative Name
Minocycline
Product Name Synonym
(4S,4aS,5aR,12aS) -4,7-bis (dimethylamino) -9- ((1,3-dioxoisoindolin-2-yl) methyl) -3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

Chemical Information

9-Aminomethylphthalimide Minocycline
CAS Number2250181-31-6
PubChem CID176481360
IUPAC Name(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(1,3-dioxoisoindol-2-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Molecular FormulaC32H32N4O9
Molecular Weight616.6
XLogP1.8
Topological Polar Surface Area202
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count45
Formal Charge0
Complexity1400
SMILES
CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=C(C(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)CN5C(=O)C6=CC=CC=C6C5=O)N(C)C
InChI
InChI=1S/C32H32N4O9/c1-34(2)19-11-14(12-36-30(43)15-7-5-6-8-16(15)31(36)44)24(37)21-17(19)9-13-10-18-23(35(3)4)26(39)22(29(33)42)28(41)32(18,45)27(40)20(13)25(21)38/h5-8,11,13,18,23,37-38,41,45H,9-10,12H2,1-4H3,(H2,33,42)/t13-,18-,23-,32-/m0/s1
InChIKey
UIUXBCONHFGTAO-YISNHXSOSA-N
Chemical Structure
2D Structure
2D structure of 9-Aminomethylphthalimide Minocycline
CAS: 2250181-31-6
CID: 176481360
Formula: C32H32N4O9
MW: 616.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight616.6
XLogP31.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass616.21692861
Monoisotopic Mass616.21692861
Topological Polar Surface Area202 Ų
Heavy Atom Count45
Formal Charge0
Complexity1400
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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