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Spiramycin Impurity 2

CAT: 1299-RM-S033202-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-S033202-04Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
70253-62-2
Synonyms
2- ((4R,5S,6S,7R,9R,10R,11E,13E,16R) -6- (((2S,3R,4S,5S,6R) -4- (dimethylamino) -3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl) oxy) -10- (((2R,5S,6R) -5- (dimethylamino) -6-methyltetrahydro-2H-pyran-2-yl) oxy) -4-hydroxy-5-methoxy-9,16-dimethyl-2-oxooxacyclohexadeca-11,13-dien-7-yl) acetaldehyde
Molecular Formula
C36H62N2O11
Molecular Weight
698.9
Product Name Synonym
2- ((4R,5S,6S,7R,9R,10R,11E,13E,16R) -6- (((2S,3R,4S,5S,6R) -4- (dimethylamino) -3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl) oxy) -10- (((2R,5S,6R) -5- (dimethylamino) -6-methyltetrahydro-2H-pyran-2-yl) oxy) -4-hydroxy-5-methoxy-9,16-dimethyl-2-oxooxacyclohexadeca-11,13-dien-7-yl) acetaldehyde

Chemical Information

Neospiramycin I

synthetic antibiotic; RN from CA

CAS Number70253-62-2
PubChem CID6441781
IUPAC Name2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
Molecular FormulaC36H62N2O11
Molecular Weight698.9
XLogP2
Topological Polar Surface Area157
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Heavy Atom Count49
Formal Charge0
Complexity1070
SMILES
C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CC=O)C)O[C@H]3CC[C@@H]([C@H](O3)C)N(C)C
InChI
InChI=1S/C36H62N2O11/c1-21-19-25(17-18-39)34(49-36-33(43)31(38(7)8)32(42)24(4)47-36)35(44-9)27(40)20-29(41)45-22(2)13-11-10-12-14-28(21)48-30-16-15-26(37(5)6)23(3)46-30/h10-12,14,18,21-28,30-36,40,42-43H,13,15-17,19-20H2,1-9H3/b11-10+,14-12+/t21-,22-,23-,24-,25+,26+,27-,28+,30+,31+,32-,33-,34+,35+,36+/m1/s1
InChIKey
SUBWVHAACKTENX-XLGVTROISA-N
Chemical Structure
2D Structure
2D structure of Neospiramycin I
CAS: 70253-62-2
CID: 6441781
Formula: C36H62N2O11
MW: 698.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight698.9
XLogP32
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Exact Mass698.43536080
Monoisotopic Mass698.43536080
Topological Polar Surface Area157 Ų
Heavy Atom Count49
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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