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CHEMISTRY
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FINISHED DOSAGE FORMULATIONS

3 FDF Dossiers, 3 FDA Orange Book

3 FDF Dossiers
3 FDA Orange Book

REF. STANDARDS & IMPURITIES

1 USP , 1 Others

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1 USP
1 Others

Synopsis

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Chemistry

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Also known as: Schembl537014

Molecular Formula

C₄₄H₈₁NO₂₁

Molecular Weight

960.1 g/mol

InChI Key

ZXBDZLHAHGPXIG-QFPOYMSCSA-N

1 2D Structure

Erythromycin Glucoheptonate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2R,3S,4R,6S)-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;(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid

2.1.2 InChI

InChI=1S/C37H67NO13.C7H14O8/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;8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;2-6,8-13H,1H2,(H,14,15)/t18-,19+,20+,21+,22-,23+,24-,25-,26+,28+,29+,30-,31+,32-,34-,35-,36-,37-;2-,3-,4+,5-,6?/m11/s1

2.1.3 InChI Key

ZXBDZLHAHGPXIG-QFPOYMSCSA-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(C(C(C(C(C(C(=O)O)O)O)O)O)O)O

2.1.5 Isomeric SMILES

CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@@H]3[C@H]([C@@H](C[C@@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O.C([C@H]([C@H]([C@@H]([C@H](C(C(=O)O)O)O)O)O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl537014

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₄₄H₈₁NO₂₁
Molecular Weight	960.1 g/mol
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	13
Exact Mass	959.53010859 g/mol
Monoisotopic Mass	959.53010859 g/mol
Topological Polar Surface Area	353 Å²
Heavy Atom Count	66
Formal Charge	0
Complexity	1380
Isotope Atom Count	0
Defined Atom Stereocenter Count	22
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2