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CAS 99290-97-8

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CHEMISTRY

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Chemistry

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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

CAS 99290-97-8

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 Formula	C₃₇H₆₆N₂O₁₂
Molecular Weight	730.9 g/mol
XLogP3	3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	7
Exact Mass	730.46157554 g/mol
Monoisotopic Mass	730.46157554 g/mol
Topological Polar Surface Area	178 Å²
Heavy Atom Count	51
Formal Charge	0
Complexity	1220
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1