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N- (hydroxymethyl) Omadacycline

CAT: 1596-AR-O09032-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-O09032-01Size:10 Units
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CAS Number
1075240-42-4
Synonyms
(4S,4aS,5aR,12aS) -4,7-Bis (dimethylamino) -3,10,12,12a-tetrahydroxy-N- (hydroxymethyl) -9- ((neopentylamino) methyl) -1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
Molecular Formula
C30H42N4O8
Molecular Weight
586.69
API Name
Omadacycline

Chemical Information

N-Methylol Omadacycline
CAS Number1075240-42-4
PubChem CID171394922
IUPAC Name(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-N-(hydroxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Molecular FormulaC30H42N4O8
Molecular Weight586.7
XLogP2.8
Topological Polar Surface Area183
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count42
Formal Charge0
Complexity1170
SMILES
CC(C)(C)CNCC1=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)NCO)N(C)C)N(C)C
InChI
InChI=1S/C30H42N4O8/c1-29(2,3)12-31-11-15-10-18(33(4)5)16-8-14-9-17-22(34(6)7)25(38)21(28(41)32-13-35)27(40)30(17,42)26(39)19(14)24(37)20(16)23(15)36/h10,14,17,22,31,35-37,40,42H,8-9,11-13H2,1-7H3,(H,32,41)/t14-,17-,22-,30-/m0/s1
InChIKey
IVWLXDUNGLKXOR-YJUULGSPSA-N
Chemical Structure
2D Structure
2D structure of N-Methylol Omadacycline
CAS: 1075240-42-4
CID: 171394922
Formula: C30H42N4O8
MW: 586.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight586.7
XLogP32.8
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass586.30026431
Monoisotopic Mass586.30026431
Topological Polar Surface Area183 Ų
Heavy Atom Count42
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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