Mrv1652306031607292D          

 39 42  0  0  1  0            999 V2000
   -1.6040   -1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323    3.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    2.7158    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
   -0.9212   -1.1398    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
    1.8399    2.6391    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
   -1.7013    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  1  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
    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
    3.1838    2.1537    0.0000 C   0  0  0  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
   -0.9807   -0.3169    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
    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
   -3.8574    1.7947    0.0000 O   0  0  0  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
   -1.7979   -0.2041    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
   -0.2978    0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    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
    2.3717    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 15  2  1  6  0  0  0
 15 11  1  0  0  0  0
 16  3  1  0  0  0  0
 17  7  1  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 19  8  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  2  0  0  0  0
 20 15  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23  6  1  0  0  0  0
 24 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25  4  1  1  0  0  0
 25  9  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  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 10  1  0  0  0  0
 27 22  1  1  0  0  0
 27 26  1  0  0  0  0
 28 16  2  0  0  0  0
 29 17  2  0  0  0  0
 21 30  1  1  0  0  0
 31 22  2  0  0  0  0
 32 23  2  0  0  0  0
 33 14  1  0  0  0  0
 33 16  1  0  0  0  0
 34 23  1  0  0  0  0
 27 34  1  6  0  0  0
 15 35  1  1  0  0  0
 18 36  1  1  0  0  0
 19 37  1  6  0  0  0
 21 38  1  6  0  0  0
 24 39  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM043962

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@](OC(=O)CC)(C(=O)COC(C)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])C[C@]([H])(C)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1

> <INCHI_KEY>
DALKLAYLIPSCQL-YPYQNWSCSA-N

> <FORMULA>
C27H36O7

> <MOLECULAR_WEIGHT>
472.578

> <EXACT_MASS>
472.246103499

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
51.04774796120487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,8S,10S,11S,14R,15S,17S)-14-[2-(acetyloxy)acetyl]-17-hydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl propanoate

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.142795688333333

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.675812733659683

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.804081292352276

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851374881357338

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
125.97179999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,8S,10S,11S,14R,15S,17S)-14-[2-(acetyloxy)acetyl]-17-hydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl propanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methylprednisolonaceponat

> <CAS>
86401-95-8

$$$$