Mrv1572004221606292D          

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M  END
> <DATABASE_ID>
CHEM020172

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(C)C[C@]([H])(N(C)C)[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(C)[C@]([H])(O[C@@]3([H])C[C@@](C)(OC)[C@@]([H])(O)[C@]([H])(C)O3)[C@@]([H])(C)C(=O)O[C@]([H])(CC)[C@@](C)(O)[C@@]3([H])O[C@]([H])(COCCOC)N[C@]([H])([C@]3([H])C)[C@]([H])(C)C[C@@]2(C)O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+,39+,40-,41-,42-/m1/s1

> <INCHI_KEY>
WLOHNSSYAXHWNR-NXPDYKKBSA-N

> <FORMULA>
C42H78N2O14

> <MOLECULAR_WEIGHT>
835.086

> <EXACT_MASS>
834.5453052

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
92.05155715487831

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2,10-dihydroxy-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.9477376196666683

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.965988088224563

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.485339549152581

> <JCHEM_PKA_STRONGEST_BASIC>
9.126451864275456

> <JCHEM_POLAR_SURFACE_AREA>
196.32999999999996

> <JCHEM_REFRACTIVITY>
212.95350000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dirithromycin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dirithromycin

> <CAS>
62013-04-1

$$$$