Mrv0541 08221314202D          

 36 39  0  0  1  0            999 V2000
   -4.4233   -0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088   -0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799   -0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099   -1.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -3.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766    0.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593   -3.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365   -1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743   -2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -4.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -1.3752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0196   -0.7078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3485   -2.2151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6214    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -2.1289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6539   -2.7963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1991   -0.7940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1365   -0.0403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7708    2.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -4.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129   -2.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419    0.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    0.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509   -0.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620   -0.5522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -0.2706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720   -2.3013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958   -2.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18  8  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22  6  1  0  0  0  0
 23 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24  2  1  1  0  0  0
 24 11  1  0  0  0  0
 24 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25  3  1  1  0  0  0
 25 14  1  0  0  0  0
 25 19  1  0  0  0  0
 26 12  1  0  0  0  0
 26 21  1  1  0  0  0
 26 25  1  0  0  0  0
 27 15  1  0  0  0  0
 28 17  2  0  0  0  0
 20 29  1  1  0  0  0
 30 21  2  0  0  0  0
 31 22  2  0  0  0  0
 32 22  1  0  0  0  0
 26 32  1  6  0  0  0
 18 33  1  1  0  0  0
 19 34  1  6  0  0  0
 20 35  1  6  0  0  0
 23 36  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM018449

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@](OC(=O)CCCC)(C(=O)CO)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1

> <INCHI_KEY>
FZCHYNWYXKICIO-FZNHGJLXSA-N

> <FORMULA>
C26H38O6

> <MOLECULAR_WEIGHT>
446.5763

> <EXACT_MASS>
446.266838948

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.01836328388434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl pentanoate

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.305965022000001

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.922562500615449

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.748229831769613

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468829790940493

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
120.38039999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrocortisone 17-valerate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hydrocortisone valerate

> <CAS>
57524-89-7

$$$$