Mrv0541 07091309122D          

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M  END
> <DATABASE_ID>
DBMET00357

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H67NO13/c1-14-25-37(10,44)30(41)20(4)27(39)18(2)16-36(9,46-13)32(51-34-28(40)24(38-11)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-35(8,45-12)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44H,14-17H2,1-13H3/t18-,19+,20+,21?,22-,23-,24-,25-,26-,28+,29-,30-,31-,32+,34-,35+,36+,37-/m1/s1

> <INCHI_KEY>
CIJTVUQEURKBDL-ZVGWNXEOSA-N

> <FORMULA>
C37H67NO13

> <MOLECULAR_WEIGHT>
733.9268

> <EXACT_MASS>
733.461241235

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9976515487995169

> <JCHEM_AVERAGE_POLARIZABILITY>
78.55443344859738

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.8564674136666666

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.947386457700842

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.465933311825028

> <JCHEM_PKA_STRONGEST_BASIC>
9.629261043960401

> <JCHEM_POLAR_SURFACE_AREA>
191.69999999999996

> <JCHEM_REFRACTIVITY>
185.49360000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00357

> <NAME>
N-desmethylclarithromycin

> <UNII>
OS14R8NX37

$$$$