Mrv1652306031609512D          

 36 39  0  0  1  0            999 V2000
   -3.4710    4.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941    5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142    4.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    7.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    6.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    5.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158    6.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    7.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    4.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    4.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309    5.3445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7439    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    6.1695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6005    5.7570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0294    4.9320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1014    4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    4.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    6.1695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6005    4.9320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0294    5.7570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8158    4.6770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3650    5.0033    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8873    7.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    4.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    3.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    5.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    3.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    4.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436    4.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005    6.5820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    5.3445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    4.1070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 14  2  1  1  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 15 11  2  0  0  0  0
 16  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  5  1  0  0  0  0
 22  3  1  1  0  0  0
 22  9  1  0  0  0  0
 22 15  1  0  0  0  0
 23  4  1  1  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 24 19  1  0  0  0  0
 24 22  1  0  0  0  0
 25 14  1  0  0  0  0
 25 20  1  1  0  0  0
 25 23  1  0  0  0  0
 24 26  1  6  0  0  0
 27 16  2  0  0  0  0
 19 28  1  1  0  0  0
 29 20  2  0  0  0  0
 30 21  2  0  0  0  0
 25 31  1  6  0  0  0
 32 13  1  0  0  0  0
 32 21  1  0  0  0  0
 14 33  1  6  0  0  0
 17 34  1  1  0  0  0
 18 35  1  6  0  0  0
 19 36  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM045970

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@]([H])(O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C25H33ClO6/c1-5-21(30)32-13-20(29)25(31)14(2)10-18-17-7-6-15-11-16(27)8-9-22(15,3)24(17,26)19(28)12-23(18,25)4/h8-9,11,14,17-19,28,31H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1

> <INCHI_KEY>
OPNPEZLXXKGRTA-XGQKBEPLSA-N

> <FORMULA>
C25H33ClO6

> <MOLECULAR_WEIGHT>
464.98

> <EXACT_MASS>
464.1965665

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.73227540987723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
3.286731019000001

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.869745912665863

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.451897455951684

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2978840393048428

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
121.01439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Beclomethasone-21-propionate

> <CAS>
69224-79-9

$$$$