Mrv1718010261720052D          

 31 36  0  0  1  0            999 V2000
    1.3541   -4.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -5.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350   -4.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -4.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692   -3.5945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4459   -3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -4.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321   -1.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487   -1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   -1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378   -2.1155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5044   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -2.1685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9953   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186   -1.4820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6419   -1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076   -2.2746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3125   -1.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501   -2.9611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0616   -3.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353   -3.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019   -2.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7686   -1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5423   -1.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   -2.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8781   -2.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5962   -2.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -2.9080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14  8  1  0  0  0  0
 14 15  1  1  0  0  0
 16 14  1  0  0  0  0
 16 17  1  6  0  0  0
 18 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  1  0  0  0
 22 20  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 25 30  1  1  0  0  0
 31 22  1  6  0  0  0
 31  5  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01654

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)[C@@H]1C(O)C2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]22CCC(=O)O2)[C@H]13

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O7/c1-21-7-4-12(25)10-14(21)19(27)17(20(28)29-3)18-13-5-8-23(9-6-16(26)31-23)22(13,2)11-15-24(18,21)30-15/h10,13,15,17-19,27H,4-9,11H2,1-3H3/t13-,15+,17-,18+,19?,21-,22-,23+,24+/m0/s1

> <INCHI_KEY>
DDHQRXOAZNEFKY-YEIJCWOFSA-N

> <FORMULA>
C24H30O7

> <MOLECULAR_WEIGHT>
430.497

> <EXACT_MASS>
430.199153306

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.69505431926596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1'R,2R,2'S,9'S,10'R,11'S,15'S,17'R)-8'-hydroxy-2',15'-dimethyl-5,5'-dioxo-18'-oxaspiro[oxolane-2,14'-pentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadecan]-6'-ene-9'-carboxylate

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.2565092783333331

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.018111186312247

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2281318337270113

> <JCHEM_POLAR_SURFACE_AREA>
102.42999999999999

> <JCHEM_REFRACTIVITY>
108.03919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1'R,2R,2'S,9'S,10'R,11'S,15'S,17'R)-8'-hydroxy-2',15'-dimethyl-5,5'-dioxo-18'-oxaspiro[oxolane-2,14'-pentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadecan]-6'-ene-9'-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01654

> <NAME>
6beta-hydroxyeplerenone

$$$$