Mrv1909 05131917252D          

 55 62  0  0  0  0            999 V2000
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    1.4694   -2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6542   -0.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8996    3.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8421   -0.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436    3.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    2.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806    3.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0305   -1.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321    5.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7466    0.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799    4.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593   -3.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8329   -0.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02501

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4COC(=O)C4)C3)OC2C)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h19-31,33-38,42-45,47-48H,6-18H2,1-5H3

> <INCHI_KEY>
QYVJGQUFXQMOOE-UHFFFAOYSA-N

> <FORMULA>
C41H66O14

> <MOLECULAR_WEIGHT>
782.9543

> <EXACT_MASS>
782.44525682

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
85.0805866793839

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(7-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-3a,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl)oxolan-2-one

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
2.1012279436666668

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.566672246333015

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.984228309002761

> <JCHEM_PKA_STRONGEST_BASIC>
-2.971773098266639

> <JCHEM_POLAR_SURFACE_AREA>
203.05999999999995

> <JCHEM_REFRACTIVITY>
192.48310000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digoxin (non-olefinic bond)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02501

> <NAME>
Dihydrodigoxin

> <UNII>
42R45Q8ZZ2

$$$$