Mrv0541 08261312252D          

 37 40  0  0  1  0            999 V2000
   -4.9210    3.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199    1.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585    2.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1695    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453    1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3892    2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    0.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    2.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    2.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    2.5383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    0.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  2  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18  7  1  0  0  0  0
 19  9  1  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 14  1  0  0  0  0
 23 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 14  1  0  0  0  0
 25  4  1  1  0  0  0
 25 10  1  0  0  0  0
 25 16  1  0  0  0  0
 25 23  1  0  0  0  0
 26  5  1  1  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27 11  1  0  0  0  0
 27 21  1  1  0  0  0
 27 26  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
 27 32  1  6  0  0  0
 33 15  1  0  0  0  0
 33 22  1  0  0  0  0
 18 34  1  1  0  0  0
 19 35  1  6  0  0  0
 20 36  1  6  0  0  0
 23 37  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM016845

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1

> <INCHI_KEY>
HUMXXHTVHHLNRO-KAJVQRHHSA-N

> <FORMULA>
C27H38O6

> <MOLECULAR_WEIGHT>
458.587

> <EXACT_MASS>
458.266838948

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.662835813442115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3,3-dimethylbutanoate

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.446286063000001

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.775321054311991

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.610184173205472

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851343747058946

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
125.89639999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Hydeltra-TBA

> <JCHEM_VEBER_RULE>
0

> <NAME>
Prednisolone tebutate

> <CAS>
7681-14-3

$$$$