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Josamycin Propionate

CAT: 0572-TRC-J212033-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-J212033-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
40922-77-8
Synonyms
Josamycin propionate
Hazard Statement
No Data Available
Smiles
CCC(=O)O[C@H]1\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](OC(=O)C)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@H]1C
Molecular Formula
C45 H73 N O16
Molecular Weight
884.058
InChI
InChI=1S/C45H73NO16/c1-13-34(49)59-32-18-16-14-15-17-27(5)55-36(51)23-33(58-30(8)48)42(54-12)41(31(19-20-47)22-26(32)4)62-44-39(52)38(46(10)11)40(28(6)57-44)61-37-24-45(9,53)43(29(7)56-37)60-35(50)21-25(2)3/h14-16,18,20,25-29,31-33,37-44,52-53H,13,17,19,2
Additionnal Information
IUPAC name: [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-10-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimeth
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Josamycin propionate
CAS Number40922-77-8
PubChem CID23724981
IUPAC Name[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-10-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
Molecular FormulaC45H73NO16
Molecular Weight884.1
XLogP4
Topological Polar Surface Area212
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count17
Rotatable Bond Count17
Heavy Atom Count62
Formal Charge0
Complexity1520
SMILES
CCC(=O)O[C@H]1/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]([C@H](C[C@H]1C)CC=O)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)OC(=O)CC(C)C)(C)O)N(C)C)O)OC)OC(=O)C)C
InChI
InChI=1S/C45H73NO16/c1-13-34(49)59-32-18-16-14-15-17-27(5)55-36(51)23-33(58-30(8)48)42(54-12)41(31(19-20-47)22-26(32)4)62-44-39(52)38(46(10)11)40(28(6)57-44)61-37-24-45(9,53)43(29(7)56-37)60-35(50)21-25(2)3/h14-16,18,20,25-29,31-33,37-44,52-53H,13,17,19,21-24H2,1-12H3/b15-14+,18-16+/t26-,27-,28-,29+,31+,32+,33-,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1
InChIKey
NVBREHSOJSEKBQ-ZQMZUEOGSA-N
Chemical Structure
2D Structure
2D structure of Josamycin propionate
CAS: 40922-77-8
CID: 23724981
Formula: C45H73NO16
MW: 884.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight884.1
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count17
Rotatable Bond Count17
Exact Mass883.49293524
Monoisotopic Mass883.49293524
Topological Polar Surface Area212 Ų
Heavy Atom Count62
Formal Charge0
Complexity1520
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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