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N-Methyl Omadacycline

CAT: 1596-AR-O09037-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-O09037-01Size:10 Units
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CAS Number
488819-64-3
Synonyms
(4S,4aS,5aR,12aS) -4,7-Bis (dimethylamino) -3,10,12,12a-tetrahydroxy-9- ((methyl (neopentyl) amino) methyl) -1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
Molecular Formula
C30H42N4O7
Molecular Weight
570.68
API Name
Omadacycline

Chemical Information

(4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-9-[[(2,2-dimethylpropyl)methylamino]methyl]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide
CAS Number488819-64-3
PubChem CID59653950
IUPAC Name(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl(methyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Molecular FormulaC30H42N4O7
Molecular Weight570.7
XLogP2.9
Topological Polar Surface Area168
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count41
Formal Charge0
Complexity1170
SMILES
CC(C)(C)CN(C)CC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C
InChI
InChI=1S/C30H42N4O7/c1-29(2,3)13-34(8)12-15-11-18(32(4)5)16-9-14-10-17-22(33(6)7)25(37)21(28(31)40)27(39)30(17,41)26(38)19(14)24(36)20(16)23(15)35/h11,14,17,22,35-36,39,41H,9-10,12-13H2,1-8H3,(H2,31,40)/t14-,17-,22-,30-/m0/s1
InChIKey
LCUGVRVYFUHRTA-YJUULGSPSA-N
Chemical Structure
2D Structure
2D structure of (4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-9-[[(2,2-dimethylpropyl)methylamino]methyl]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide
CAS: 488819-64-3
CID: 59653950
Formula: C30H42N4O7
MW: 570.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight570.7
XLogP32.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass570.30534969
Monoisotopic Mass570.30534969
Topological Polar Surface Area168 Ų
Heavy Atom Count41
Formal Charge0
Complexity1170
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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Alternative Products

CatalogName
CS-O-45248N-Desmethyl Omadacycline
RM-O542007-01N-Nitroso-Omadacycline
CS-O-49958-10MGN-Nitroso Omadacycline
TRC-M736655-5MGN-Methylol Omadacycline
CS-O-52816-10MGN-Nitroso Desmethyl Omadacycline-2
CS-O-52815-10MGN-Nitroso Desmethyl Omadacycline-1
RM-O542006-01N-Nitroso-Desmethyl-Omadacycline-2
RM-O542005-01N-Nitroso-Desmethyl-Omadacycline-1
CS-O-49958-1.5MLN-nitroso-omadacycline-100 PPM in Acetonitrile
CS-O-52816-1.5MLN-nitroso-desmethyl-omadacycline-2-100 PPM in Acetonitrile

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