Mrv1718009191813292D          

 33 36  0  0  0  0            999 V2000
   -0.0144    0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094   -0.7817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0144   -0.3715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4284   -0.3908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1670   -1.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.4246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8763   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908   -1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911    0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1872    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094   -1.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147   -0.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147   -1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -2.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    2.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911   -0.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336    2.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3291   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    0.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -1.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    0.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140   -1.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670   -0.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651    1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183    1.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651    0.7534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  7  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  5  2  0  0  0  0
 11 10  1  0  0  0  0
 13  3  1  0  0  0  0
 14  2  1  0  0  0  0
 15  8  2  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 19 11  2  0  0  0  0
 21 16  2  0  0  0  0
  7 22  1  1  0  0  0
 23 11  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
  3 26  1  6  0  0  0
  2 27  1  1  0  0  0
  4 28  1  6  0  0  0
 13 12  1  0  0  0  0
  4  2  1  0  0  0  0
  5 17  1  0  0  0  0
 16  9  1  0  0  0  0
 29  4  1  0  0  0  0
  5 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 31  2  0  0  0  0
  1 32  1  0  0  0  0
 33 31  1  1  0  0  0
 33  1  1  0  0  0  0
 33 10  1  6  0  0  0
 12 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02133

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](OC(=O)OCC)(C(O)=O)C1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O7/c1-4-29-20(28)30-23(19(26)27)10-8-16-15-6-5-13-11-14(24)7-9-21(13,2)18(15)17(25)12-22(16,23)3/h7,9,11,15-18,25H,4-6,8,10,12H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,21?,22?,23-/m0/s1

> <INCHI_KEY>
CCMMQGHLQQKWOY-AEEKUNOISA-N

> <FORMULA>
C23H30O7

> <MOLECULAR_WEIGHT>
418.486

> <EXACT_MASS>
418.199153306

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.973336638924025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,9bS,10S)-1-[(ethoxycarbonyl)oxy]-10-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1-carboxylic acid

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.177836948666665

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.881196046487926

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9133054019182767

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8514221463119256

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
108.76369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aS,3bS,9bS,10S)-1-[(ethoxycarbonyl)oxy]-10-hydroxy-9a,11a-dimethyl-7-oxo-2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthrene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02133

> <NAME>
Δ1-cortienic acid etabonate (PJ-91)

$$$$