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Minocycline Impurity 41

CAT: 1299-RM-M140341-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M140341-01Size:10 mg
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CAS Number
1075171-51-5
Synonyms
(4S,4aS,5aR,12aS) -4,7-bis (dimethylamino) -10- ((1,3-dioxoisoindolin-2-yl) methoxy) -N,9-bis ((1,3-dioxoisoindolin-2-yl) methyl) -3,12,12a-trihydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
Molecular Formula
C50H42N6O13
Molecular Weight
934.92
Target Alternative Name
Minocycline
Product Name Synonym
(4S,4aS,5aR,12aS) -4,7-bis (dimethylamino) -10- ((1,3-dioxoisoindolin-2-yl) methoxy) -N,9-bis ((1,3-dioxoisoindolin-2-yl) methyl) -3,12,12a-trihydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

Chemical Information

Minocycline Impurity 41
CAS Number1075171-51-5
PubChem CID176481361
IUPAC Name(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-10-[(1,3-dioxoisoindol-2-yl)methoxy]-N,9-bis[(1,3-dioxoisoindol-2-yl)methyl]-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Molecular FormulaC50H42N6O13
Molecular Weight934.9
XLogP4
Topological Polar Surface Area252
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count10
Heavy Atom Count69
Formal Charge0
Complexity2270
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)NCN5C(=O)C6=CC=CC=C6C5=O)O)O)O)OCN7C(=O)C8=CC=CC=C8C7=O)CN9C(=O)C1=CC=CC=C1C9=O)N(C)C
InChI
InChI=1S/C50H42N6O13/c1-52(2)33-19-24(20-54-44(62)25-11-5-6-12-26(25)45(54)63)40(69-22-56-48(66)29-15-9-10-16-30(29)49(56)67)35-31(33)17-23-18-32-37(53(3)4)39(58)36(42(60)50(32,68)41(59)34(23)38(35)57)43(61)51-21-55-46(64)27-13-7-8-14-28(27)47(55)65/h5-16,19,23,32,37,57,60,68H,17-18,20-22H2,1-4H3,(H,51,61)/t23-,32-,37-,50-/m0/s1
InChIKey
UFOPDEAWUXLHKY-XRQANSCWSA-N
Chemical Structure
2D Structure
2D structure of Minocycline Impurity 41
CAS: 1075171-51-5
CID: 176481361
Formula: C50H42N6O13
MW: 934.9
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight934.9
XLogP34
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count10
Exact Mass934.28098542
Monoisotopic Mass934.28098542
Topological Polar Surface Area252 Ų
Heavy Atom Count69
Formal Charge0
Complexity2270
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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