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124399-51-5 | Erythromycin, mercaptobutanedioate (ester) propanoate (ester) (9CI)
CAS No: 124399-51-5 Catalog No: AG000LYL MDL No:
Product Description
Catalog Number:
AG000LYL
Chemical Name:
Erythromycin, mercaptobutanedioate (ester) propanoate (ester) (9CI)
CAS Number:
124399-51-5
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-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-oxacyclotetradecane-2,10-dione;propanoic acid;2-sulfanylbutanedioic acid
InChI:
InChI=1S/C37H67NO13.C4H6O4S.C3H6O2/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;5-3(6)1-2(9)4(7)8;1-2-3(4)5/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;2,9H,1H2,(H,5,6)(H,7,8);2H2,1H3,(H,4,5)/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;;/m1../s1
InChI Key:
BKKRRHRHFZPQSJ-INORWZNNSA-N
Properties
Complexity:
1350
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
18
Defined Bond Stereocenter Count:
0
Exact Mass:
957.497g/mol
Formal Charge:
0
Heavy Atom Count:
65
Hydrogen Bond Acceptor Count:
21
Hydrogen Bond Donor Count:
9
Isotope Atom Count:
0
Molecular Weight:
958.164g/mol
Monoisotopic Mass:
957.497g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
307A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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