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Also known as: Clarithromycin citrate (1:1), 16k08r7ng0, Erythromycin, 6-o-methyl-, 2-hydroxy-1,2,3-propanetricarboxylate (salt) (1:1), 848130-51-8, Unii-16k08r7ng0, Schembl6275870

Molecular Formula

C₄₄H₇₇NO₂₀

Molecular Weight

940.1 g/mol

InChI Key

MDRWXDRMSKEMRE-AZFLODHXSA-N

FDA UNII

16K08R7NG0

1 2D Structure

UNII-16K08R7NG0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;2-hydroxypropane-1,2,3-tricarboxylic acid

2.1.2 InChI

InChI=1S/C38H69NO13.C6H8O7/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27;7-3(8)1-6(13,5(11)12)2-4(9)10/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-;/m1./s1

2.1.3 InChI Key

MDRWXDRMSKEMRE-AZFLODHXSA-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)OC)C)C)O)(C)O.C(C(=O)O)C(CC(=O)O)(C(=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)OC)C)C)O)(C)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

16K08R7NG0

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Clarithromycin Citrate (1:1)

2. 16k08r7ng0

3. Erythromycin, 6-o-methyl-, 2-hydroxy-1,2,3-propanetricarboxylate (salt) (1:1)

4. 848130-51-8

5. Unii-16k08r7ng0

6. Schembl6275870

7. Clarithromycin Citrate [who-dd]

8. Q27251822

2.4 Create Date

2013-07-08

3 Chemical and Physical Properties

Molecular Formula	C₄₄H₇₇NO₂₀
Molecular Weight	940.1 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	13
Exact Mass	939.50389385 g/mol
Monoisotopic Mass	939.50389385 g/mol
Topological Polar Surface Area	315 Å²
Heavy Atom Count	65
Formal Charge	0
Complexity	1420
Isotope Atom Count	0
Defined Atom Stereocenter Count	18
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2