Erythromycin Thiocyanate

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₃₈H₆₈N₂O₁₃S

Molecular Weight

793.0 g/mol

InChI Key

WVRRTEYLDPNZHR-UHFFFAOYSA-N

1 2D Structure

Erythromycin Thiocyanate

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 Formula	C₃₈H₆₈N₂O₁₃S
Molecular Weight	793.0 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	7
Exact Mass	792.44421140 g/mol
Monoisotopic Mass	792.44421140 g/mol
Topological Polar Surface Area	219 Å²
Heavy Atom Count	54
Formal Charge	0
Complexity	1210
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	18
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2