Please Wait
Applying Filters...
Menu
Xls
2D Structure
Also known as: Erythromycin a 6,9-imino ether
Molecular Formula
C37H66N2O12
Molecular Weight
730.9  g/mol
InChI Key
BPENQAXMHXRNMD-JDTWBLSHSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3R,4R,5S,6R,9R,10S,11S,12R,15R)-12-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-4,5-dihydroxy-10-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13,15-hexamethyl-7,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-8-one
2.1.2 InChI
InChI=1S/C37H66N2O12/c1-14-25-37(10,44)29(41)22(6)38-32-18(2)16-36(9,51-32)31(50-34-27(40)24(39(11)12)15-19(3)46-34)20(4)28(21(5)33(43)48-25)49-26-17-35(8,45-13)30(42)23(7)47-26/h18-31,34,40-42,44H,14-17H2,1-13H3/t18-,19?,20+,21-,22-,23?,24?,25-,26+,27?,28+,29-,30+,31-,34+,35?,36?,37-/m1/s1
2.1.3 InChI Key
BPENQAXMHXRNMD-JDTWBLSHSA-N
2.1.4 Canonical SMILES
CCC1C(C(C(N=C2C(CC(O2)(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)C)C)C)O)(C)O
2.1.5 Isomeric SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](N=C2[C@@H](CC(O2)([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3CC([C@H](C(O3)C)O)(C)OC)C)O[C@H]4C(C(CC(O4)C)N(C)C)O)C)C)C)O)(C)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Erythromycin A 6,9-imino Ether

2.3 Create Date
2017-09-07
3 Chemical and Physical Properties
Molecular Weight 730.9 g/mol
Molecular Formula C37H66N2O12
XLogP33
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass730.46157554 g/mol
Monoisotopic Mass730.46157554 g/mol
Topological Polar Surface Area178 Ų
Heavy Atom Count51
Formal Charge0
Complexity1220
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1