Mrv1572004051621592D          

 59 60  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DBSALT001604

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(C(O)C(O)=O)C(O)=O.CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2CC(C)(C)[C@H](O)[C@@H](C)O2)[C@@H]([C@H]1O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H61NO12.C4H6O6/c1-20-17-24(15-16-38)32(33(44-9)26(40)18-27(41)45-21(2)13-11-10-12-14-25(20)39)49-35-30(42)29(37(7)8)31(22(3)47-35)48-28-19-36(5,6)34(43)23(4)46-28;5-1(3(7)8)2(6)4(9)10/h10-12,14,16,20-26,28-35,39-40,42-43H,13,15,17-19H2,1-9H3;1-2,5-6H,(H,7,8)(H,9,10)/b11-10+,14-12+;/t20-,21-,22-,23-,24+,25+,26-,28-,29-,30-,31-,32+,33+,34-,35+;/m1./s1

> <INCHI_KEY>
LCDBILLRZFJKMN-RKYMYSRXSA-N

> <FORMULA>
C40H67NO18

> <MOLECULAR_WEIGHT>
849.965

> <EXACT_MASS>
849.435814321

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
76.15558220162326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxybutanedioic acid; 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-{[(2R,5S,6R)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.0730514686666677

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.556303084523371

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.677861088949204

> <JCHEM_PKA_STRONGEST_BASIC>
7.895228343903475

> <JCHEM_POLAR_SURFACE_AREA>
173.67999999999998

> <JCHEM_REFRACTIVITY>
182.3916

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(.+-.)-tartaric acid; 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-{[(2R,5S,6R)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001604

> <NAME>
Kitasamycin tartrate

> <DRUG_DRUGBANK_ID>
DB09309

> <DRUG_NAME>
Kitasamycin

> <CAS_NUMBER>
37280-56-1

> <UNII>
IPN75MD9DR

$$$$