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Erythromycin estolate 50mg

CAT: 0628-A17671-50Size: 50 mgDry Ice: NoHazardous: No
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CAS Number
3521-62-8

Chemical Information

Erythromycin Estolate

Erythromycin estolate is an aminoglycoside sulfate salt and an erythromycin derivative. It has a role as an enzyme inhibitor. It contains an erythromycin A 2'-propanoate.

CAS Number3521-62-8
PubChem CID441371
IUPAC Name[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] propanoate;dodecyl hydrogen sulfate
Molecular FormulaC52H97NO18S
Molecular Weight1056.4
Topological Polar Surface Area272
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count19
Rotatable Bond Count22
Heavy Atom Count72
Formal Charge0
Complexity1550
SMILES
CCCCCCCCCCCCOS(=O)(=O)O.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@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O
InChI
InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1
InChIKey
AWMFUEJKWXESNL-JZBHMOKNSA-N
Chemical Structure
2D Structure
2D structure of Erythromycin Estolate
CAS: 3521-62-8
CID: 441371
Formula: C52H97NO18S
MW: 1056.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1056.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count19
Rotatable Bond Count22
Exact Mass1055.64263642
Monoisotopic Mass1055.64263642
Topological Polar Surface Area272 Ų
Heavy Atom Count72
Formal Charge0
Complexity1550
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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