Mrv1572004121614522D          

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M  END
> <DATABASE_ID>
DB00976

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1

> <INCHI_KEY>
LJVAJPDWBABPEJ-PNUFFHFMSA-N

> <FORMULA>
C43H65N5O10

> <MOLECULAR_WEIGHT>
812.018

> <EXACT_MASS>
811.473143313

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
90.4384966301889

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-{4-[4-(pyridin-3-yl)-1H-imidazol-1-yl]butyl}-tetradecahydro-1H-oxacyclotetradeca[4,3-d][1,3]oxazole-2,6,8,14-tetrone

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
5.134463869317644

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.8316960906138

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.838963958185415

> <JCHEM_PKA_STRONGEST_BASIC>
7.654524260411075

> <JCHEM_POLAR_SURFACE_AREA>
171.84999999999997

> <JCHEM_REFRACTIVITY>
214.68349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
telithromycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00976

> <SECONDARY_ACCESSION_NUMBERS>
APRD00483

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Telithromycin

> <SYNONYMS>
Telithromycin; telitromicina

> <PRODUCTS>
Ketek

$$$$