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Spiramycin EP Impurity C

CAT: 1596-AR-S10756-03Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-S10756-03Size:50 Units
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CAS Number
177584-13-3
Synonyms
(4R,5S,6S,7S,9R,10R,11E,13E,16R) -6-[[3,6-dideoxy-4-O- (2,6-dideoxy-3-C-methyl-α-l-ribo-hexopyranosyl) -3- (dimethylamino) -Î2-d-glucopyranosyl]oxy]-7- (1-formylethenyl) -4-hydroxy-5-methoxy-9,16-dimethyl-10-[[2,3,4,6-tetradeoxy-4- (dimethylamino) -Î2-d-erythro-hexopyranosyl]oxy]oxacyclohexadeca-11,13-dien-2-one (17-methylenespiramycin I)
Molecular Formula
C44H74N2O14
Molecular Weight
855.08
API Name
Spiramycin

Chemical Information

2-[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-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]prop-2-enal
CAS Number177584-13-3
PubChem CID171042789
IUPAC Name2-[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-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]prop-2-enal
Molecular FormulaC44H74N2O14
Molecular Weight855.1
XLogP2.6
Topological Polar Surface Area195
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count16
Rotatable Bond Count11
Heavy Atom Count60
Formal Charge0
Complexity1450
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[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)C(=C)C=O)C)O[C@H]4CC[C@@H]([C@H](O4)C)N(C)C
InChI
InChI=1S/C44H74N2O14/c1-24-20-30(25(2)23-47)40(60-43-38(50)37(46(10)11)39(28(5)57-43)59-36-22-44(7,52)42(51)29(6)56-36)41(53-12)32(48)21-34(49)54-26(3)16-14-13-15-17-33(24)58-35-19-18-31(45(8)9)27(4)55-35/h13-15,17,23-24,26-33,35-43,48,50-52H,2,16,18-22H2,1,3-12H3/b14-13-,17-15-/t24-,26-,27-,28-,29+,30-,31+,32-,33+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-/m1/s1
InChIKey
SPUCVXIQVCUVAK-TWYZLWNKSA-N
Chemical Structure
2D Structure
2D structure of 2-[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-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]prop-2-enal
CAS: 177584-13-3
CID: 171042789
Formula: C44H74N2O14
MW: 855.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight855.1
XLogP32.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count16
Rotatable Bond Count11
Exact Mass854.51400504
Monoisotopic Mass854.51400504
Topological Polar Surface Area195 Ų
Heavy Atom Count60
Formal Charge0
Complexity1450
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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