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De(cladinosyl) Clarithromycin

CAT: 0572-TRC-D226750-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D226750-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
118058-74-5
Synonyms
3-O-Decladinosyl-6-O-methylerythromycin A
Hazard Statement
Causes serious eye irritation
Purity
>95% (HPLC)
Smiles
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
Molecular Formula
C30 H55 N O10
Molecular Weight
589.76
InChI
InChI=1S/C30H55NO10/c1-12-21-30(8,37)25(35)17(4)22(32)15(2)14-29(7,38-11)26(18(5)23(33)19(6)27(36)40-21)41-28-24(34)20(31(9)10)13-16(3)39-28/h15-21,23-26,28,33-35,37H,12-14H2,1-11H3/t15-,16-,17+,18+,19-,20+,21-,23+,24-,25-,26-,28+,29-,30-/m1/s1
Additionnal Information
IUPAC name: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12,13-trihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-10-((4-Dimethylamino-3-hydroxy-6-methyltetrahydropyran-2-yl)oxy)-2-ethyl-3,4,12-trihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradecane
CAS Number118058-74-5
PubChem CID10579285
IUPAC Name(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12,13-trihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
Molecular FormulaC30H55NO10
Molecular Weight589.8
XLogP2.6
Topological Polar Surface Area155
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count41
Formal Charge0
Complexity887
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)(C)OC)C)C)O)(C)O
InChI
InChI=1S/C30H55NO10/c1-12-21-30(8,37)25(35)17(4)22(32)15(2)14-29(7,38-11)26(18(5)23(33)19(6)27(36)40-21)41-28-24(34)20(31(9)10)13-16(3)39-28/h15-21,23-26,28,33-35,37H,12-14H2,1-11H3/t15-,16-,17+,18+,19-,20+,21-,23+,24-,25-,26-,28+,29-,30-/m1/s1
InChIKey
QTLYNHBYTKOXTE-FNAMOMDESA-N
Chemical Structure
2D Structure
2D structure of (2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-10-((4-Dimethylamino-3-hydroxy-6-methyltetrahydropyran-2-yl)oxy)-2-ethyl-3,4,12-trihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradecane
CAS: 118058-74-5
CID: 10579285
Formula: C30H55NO10
MW: 589.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight589.8
XLogP32.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass589.38259695
Monoisotopic Mass589.38259695
Topological Polar Surface Area155 Ų
Heavy Atom Count41
Formal Charge0
Complexity887
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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