Mrv1909 02082019342D          

 30 34  0  0  0  0            999 V2000
    0.8975   -0.6834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1831   -1.0959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8975    0.1415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6822   -0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -0.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1831   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822    0.3965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1831    0.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -1.0959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5313    0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -1.9209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9602   -0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522    1.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217    1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747   -1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    2.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217    2.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747   -1.9209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3892    2.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892   -2.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -2.7459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831   -0.2709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -1.5084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
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 19 23  1  0  0  0  0
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 21 25  1  0  0  0  0
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  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 14 16  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 16 28  1  1  0  0  0
  2 29  1  1  0  0  0
  6 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04177

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1

> <INCHI_KEY>
XZTUSOXSLKTKJQ-CESUGQOBSA-N

> <FORMULA>
C23H34O4

> <MOLECULAR_WEIGHT>
374.5137

> <EXACT_MASS>
374.245709576

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.677037007542098

> <JCHEM_AVERAGE_POLARIZABILITY>
42.57482655792993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-3a,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.0673545870000005

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.29639631666254

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182636224383349

> <JCHEM_PKA_STRONGEST_BASIC>
0.25300168391701305

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
103.64059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04177

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01294

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Digitoxigenin

> <SYNONYMS>
Cerberigenin; Echujetin; Evonogenin; Thevetigenin

$$$$