Mrv0541 05041402582D          

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M  END
> <DATABASE_ID>
DB03219

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)C[C@]([H])(O[C@]2([H])[C@]([H])(C)O[C@]([H])(C[C@]2([H])N(C)C)O[C@@]2([H])C[C@](O)(CC)[C@]([H])(O)C3=C2C(O)=C2C(=O)C4=C(C=CC=C4O)C(=O)C2=C3)O[C@@]([H])(C)[C@]1([H])O[C@@]1([H])CCC(=O)[C@@]([H])(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C40H51NO14/c1-7-40(49)16-27(32-22(39(40)48)13-21-33(36(32)47)35(46)31-20(34(21)45)9-8-10-25(31)43)53-29-14-23(41(5)6)37(18(3)51-29)55-30-15-26(44)38(19(4)52-30)54-28-12-11-24(42)17(2)50-28/h8-10,13,17-19,23,26-30,37-39,43-44,47-49H,7,11-12,14-16H2,1-6H3/t17-,18+,19+,23+,26+,27+,28+,29+,30+,37-,38+,39-,40-/m1/s1

> <INCHI_KEY>
OQDCVONZQOVIMP-UNQJTBPASA-N

> <FORMULA>
C40H51NO14

> <MOLECULAR_WEIGHT>
769.8312

> <EXACT_MASS>
769.330955345

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6834532332517786

> <JCHEM_AVERAGE_POLARIZABILITY>
81.41895294327277

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R,8R,10S)-10-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-{[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,7,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.2712753185301544

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.252945380228887

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4708422785768365

> <JCHEM_PKA_STRONGEST_BASIC>
9.047378640564073

> <JCHEM_POLAR_SURFACE_AREA>
210.97999999999993

> <JCHEM_REFRACTIVITY>
194.21830000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03219

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01268

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
11-Deoxy-Beta-Rhodomycin

$$$$