Mrv0541 04191212132D          

 61 68  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DB00511

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1

> <INCHI_KEY>
HPMZBILYSWLILX-UMDUKNJSSA-N

> <FORMULA>
C43H66O14

> <MOLECULAR_WEIGHT>
806.9757

> <EXACT_MASS>
806.44525682

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.39638991020581227

> <JCHEM_AVERAGE_POLARIZABILITY>
87.8468459897152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-3-hydroxy-2-methyloxan-4-yl acetate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
4.0386171493333345

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.059976022577873

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182635647049334

> <JCHEM_PKA_STRONGEST_BASIC>
0.2422401569805432

> <JCHEM_POLAR_SURFACE_AREA>
188.89999999999998

> <JCHEM_REFRACTIVITY>
200.86880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00511

> <SECONDARY_ACCESSION_NUMBERS>
APRD01334

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Acetyldigitoxin

> <SYNONYMS>
Acetildigitoxina; Acetyl-digitoxin-alpha; Acetyldiginatin; Acetyldigitoxin; Acetyldigitoxinum; Acetylgitoxin; alpha-Acetyldigitoxin; alpha-Acetylgitaloxin; alpha-Monoacetyldigitoxin; Desglucolanatoside A; Digitoxin 3'''-acetate

$$$$