Mrv0541 07091309122D          

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M  END
> <DATABASE_ID>
DBMET00356

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@H](OC(=O)[C@@H]2C)C(C)O)OC)O[C@@H](C)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H69NO14/c1-18-16-37(9,48-14)32(53-35-28(42)25(39(11)12)15-19(2)49-35)21(4)29(51-26-17-36(8,47-13)31(44)24(7)50-26)22(5)34(45)52-33(23(6)40)38(10,46)30(43)20(3)27(18)41/h18-26,28-33,35,40,42-44,46H,15-17H2,1-14H3/t18-,19-,20+,21+,22-,23?,24+,25+,26+,28-,29+,30-,31+,32-,33-,35+,36-,37-,38+/m1/s1

> <INCHI_KEY>
BLPFDXNVUDZBII-KNPZYKNQSA-N

> <FORMULA>
C38H69NO14

> <MOLECULAR_WEIGHT>
763.9528

> <EXACT_MASS>
763.471805921

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.990142867892756

> <JCHEM_AVERAGE_POLARIZABILITY>
81.93252689175756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.086658014

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.911985492778724

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.434134813123926

> <JCHEM_PKA_STRONGEST_BASIC>
9.002229596834109

> <JCHEM_POLAR_SURFACE_AREA>
203.13999999999993

> <JCHEM_REFRACTIVITY>
192.22680000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00356

> <NAME>
14-hydroxyclarithromycin

> <UNII>
CDJ36RHC67

$$$$