Mrv1718007121817112D          

 38 42  0  0  0  0            999 V2000
   -1.0983    0.0159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0876   -0.8052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3868    0.4336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7956    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341    0.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -1.2193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3388   -0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    0.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939    1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271    0.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141    0.0053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5104   -0.8123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7848   -2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564    1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    1.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    0.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -1.2229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4963   -2.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855    1.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007   -2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148    1.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157   -2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    2.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485   -2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801    1.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3670   -2.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060    1.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850    1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087    0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983   -1.5737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956   -0.4017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141   -1.6300    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  1  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  1  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  1  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
 18 20  1  0  0  0  0
 25 28  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  6  0  0  0
  6 37  1  1  0  0  0
 12 38  1  6  0  0  0
M  END
> <DATABASE_ID>
DB14541

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC3CCCC3)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1

> <INCHI_KEY>
DLVOSEUFIRPIRM-KAQKJVHQSA-N

> <FORMULA>
C29H42O6

> <MOLECULAR_WEIGHT>
486.649

> <EXACT_MASS>
486.298139072

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.75671163572724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl 3-cyclopentylpropanoate

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.0183955456666665

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.879817300758589

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.612718275404411

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846864233899476

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
132.32879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrocortisone cypionate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14541

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001388

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Hydrocortisone cypionate

> <SYNONYMS>
Cortisol 21-cyclopentanepropionate; Hydrocortisone cipionate

> <PRODUCTS>
Cortef

$$$$