Mrv1909 01072120462D          

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M  END
> <DATABASE_ID>
DBMET01656

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C36H65NO13/c1-13-24-36(10,44)29(40)19(4)26(38)17(2)15-34(8,43)31(50-33-27(39)23(37-11)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-35(9,45-12)30(41)22(7)47-25/h17-25,27-31,33,37,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1

> <INCHI_KEY>
TXOOBKBDBNRQCF-QNPWSHAKSA-N

> <FORMULA>
C36H65NO13

> <MOLECULAR_WEIGHT>
719.91

> <EXACT_MASS>
719.445591157

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0021046016418211

> <JCHEM_AVERAGE_POLARIZABILITY>
78.14253197256856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-6-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

> <JCHEM_LOGP>
2.213340910000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.923732965784836

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.453803872258865

> <JCHEM_PKA_STRONGEST_BASIC>
9.629243103747388

> <JCHEM_POLAR_SURFACE_AREA>
202.69999999999996

> <JCHEM_REFRACTIVITY>
180.7424000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-demethylerythromycin a

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01656

> <NAME>
N-Desmethylerythromycin

> <CAS_NUMBER>
992-62-1

> <UNII>
5CUO27O3DC

$$$$