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Technical details about Erythromycin Thiocyanate, learn more about the structure, uses, toxicity, action, side effects and more

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2D Structure
1. Also known as:
Molecular Formula
C38H68N2O13S
Molecular Weight
793.0  g/mol
InChI Key
WVRRTEYLDPNZHR-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;thiocyanic acid
2.1.2 InChI
InChI=1S/C37H67NO13.CHNS/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;2-1-3/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;3H
2.1.3 InChI Key
WVRRTEYLDPNZHR-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O.C(#N)S
2.2 Create Date
2007-02-08
3 Chemical and Physical Properties
Molecular Weight 793.0 g/mol
Molecular Formula C38H68N2O13S
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count7
Exact Mass792.44421140 g/mol
Monoisotopic Mass792.44421140 g/mol
Topological Polar Surface Area219 Ų
Heavy Atom Count54
Formal Charge0
Complexity1210
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count18
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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