Mrv1652306031608422D          

 31 34  0  0  1  0            999 V2000
   -1.2877    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    0.2434    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -0.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365    0.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168    0.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244   -0.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 12  1  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17  5  1  0  0  0  0
 18 10  1  0  0  0  0
 19  2  1  1  0  0  0
 19  8  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20  3  1  1  0  0  0
 20  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  2  0  0  0  0
 24 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 13  1  0  0  0  0
 14 28  1  1  0  0  0
 15 29  1  6  0  0  0
 16 30  1  1  0  0  0
 31 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044949

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H31BrO4/c1-12(23)26-13-6-9-20(3)16-7-8-19(2)15(4-5-17(19)24)14(16)10-18(25)21(20,22)11-13/h13-16,18,25H,4-11H2,1-3H3/t13?,14-,15-,16+,18?,19-,20+,21?/m0/s1

> <INCHI_KEY>
LWPBJOOGFJSAQQ-KGTVXTKJSA-N

> <FORMULA>
C21H31BrO4

> <MOLECULAR_WEIGHT>
427.379

> <EXACT_MASS>
426.140572

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.61429178831986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,10S,11S,15S)-7-bromo-8-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.441499687666667

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.962156752417656

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.931430602106662

> <JCHEM_PKA_STRONGEST_BASIC>
-3.266192076982759

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
101.84089999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,10S,11S,15S)-7-bromo-8-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3 β, 5 α, 6β)-3-(acetyloxy)-5-bromo-6-hydroxy-androstan-17-one

$$$$