
 3,20-dioxopregn-4-en-21-yl 4-bromobenzenesulfonate

 67 71  0  0  0  0  0  0  0  0999 V2000
    0.8925   -0.6832   -1.6195 C   0  0  0  0  0
    1.9262   -0.1405   -0.5939 C   0  0  0  0  0
    2.0638   -1.1487    0.5554 C   0  0  0  0  0
    0.7748   -1.2425    1.3897 C   0  0  0  0  0
    0.2771    0.1338    1.9045 C   0  0  0  0  0
    0.2074    1.1977    0.7643 C   0  0  0  0  0
    1.5449    1.2239    0.0139 C   0  0  0  0  0
    1.7077    2.1960   -1.1506 C   0  0  0  0  0
    2.8857    1.6297   -1.9656 C   0  0  0  0  0
    3.2102    0.2337   -1.3756 C   0  0  0  0  0
    4.4830    0.2880   -0.5220 C   0  0  0  0  0
    4.7746    1.2793    0.1500 O   0  0  0  0  0
    5.3542   -0.9620   -0.5299 C   0  0  0  0  0
    6.4822   -0.7633    0.2951 O   0  0  0  0  0
    7.4439   -2.0405    0.5611 S   0  0  0  0  0
    6.6947   -3.0137    1.3277 O   0  0  0  0  0
    8.0545   -2.3900   -0.7068 O   0  0  0  0  0
    8.7220   -1.4150    1.6221 C   0  0  0  0  0
   10.0181   -1.9287    1.5121 C   0  0  0  0  0
   11.0287   -1.4215    2.3312 C   0  0  0  0  0
   10.7369   -0.4063    3.2440 C   0  0  0  0  0
    9.4442    0.1114    3.3458 C   0  0  0  0  0
    8.4292   -0.3913    2.5293 C   0  0  0  0  0
   12.1078    0.2777    4.3520 Br  0  0  0  0  0
   -0.1204    2.5743    1.3601 C   0  0  0  0  0
   -1.4313    2.5484    2.1360 C   0  0  0  0  0
   -1.4542    1.4681    3.1926 C   0  0  0  0  0
   -1.8406    1.7717    4.4449 C   0  0  0  0  0
   -2.0101    0.7308    5.4847 C   0  0  0  0  0
   -2.3553    1.0586    6.6173 O   0  0  0  0  0
   -1.8539   -0.7095    5.0764 C   0  0  0  0  0
   -0.7955   -0.8434    3.9916 C   0  0  0  0  0
   -1.0537    0.0559    2.7464 C   0  0  0  0  0
   -2.2223   -0.5423    1.9310 C   0  0  0  0  0
   -0.1012   -0.8297   -1.1889 H   0  0  0  0  0
    1.2225   -1.6531   -2.0106 H   0  0  0  0  0
    0.7652   -0.0203   -2.4811 H   0  0  0  0  0
    2.3203   -2.1418    0.1677 H   0  0  0  0  0
    2.8761   -0.8562    1.2317 H   0  0  0  0  0
    0.9807   -1.9062    2.2368 H   0  0  0  0  0
   -0.0034   -1.7354    0.7994 H   0  0  0  0  0
    1.0610    0.4864    2.5951 H   0  0  0  0  0
   -0.5912    0.9377    0.0610 H   0  0  0  0  0
    2.3071    1.5024    0.7578 H   0  0  0  0  0
    0.8030    2.2409   -1.7672 H   0  0  0  0  0
    1.9213    3.2128   -0.8052 H   0  0  0  0  0
    2.5860    1.5373   -3.0165 H   0  0  0  0  0
    3.7433    2.3103   -1.9411 H   0  0  0  0  0
    3.4092   -0.4656   -2.1972 H   0  0  0  0  0
    5.6794   -1.1532   -1.5569 H   0  0  0  0  0
    4.7614   -1.8032   -0.1604 H   0  0  0  0  0
   10.2466   -2.7159    0.7966 H   0  0  0  0  0
   12.0371   -1.8201    2.2501 H   0  0  0  0  0
    9.2194    0.9051    4.0546 H   0  0  0  0  0
    7.4239    0.0173    2.6098 H   0  0  0  0  0
    0.6919    2.9010    2.0225 H   0  0  0  0  0
   -0.1987    3.3229    0.5631 H   0  0  0  0  0
   -1.5955    3.5386    2.5789 H   0  0  0  0  0
   -2.2632    2.3810    1.4409 H   0  0  0  0  0
   -2.1106    2.7768    4.7505 H   0  0  0  0  0
   -1.5435   -1.2879    5.9536 H   0  0  0  0  0
   -2.8254   -1.0884    4.7442 H   0  0  0  0  0
    0.1769   -0.5841    4.4335 H   0  0  0  0  0
   -0.7320   -1.8986    3.7001 H   0  0  0  0  0
   -2.0570   -1.6009    1.7056 H   0  0  0  0  0
   -2.3740   -0.0241    0.9791 H   0  0  0  0  0
   -3.1694   -0.4773    2.4794 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5 33  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6 25  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 15 18  1  0  0  0
 15 17  2  0  0  0
 15 16  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 21  2  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 54  1  0  0  0
 23 55  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 33  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 33 34  1  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
 34 67  1  0  0  0
M  END

>  <Chemical Name>
3,20-dioxopregn-4-en-21-yl 4-bromobenzenesulfonate

>  <PubChem CID>
259210

>  <Formula>
C27H33BrO5S

>  <Molecular Weight>
549.520000

>  <IUPAC Name>
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-bromobenzenesulfonate

>  <XlogP>
5.200

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC12CCC3C(C1CCC2C(=O)COS(=O)(=O)C4=CC=C(C=C4)Br)CCC5=CC(=O)CCC35C

>  <Isomeric SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)C4=CC=C(C=C4)Br)CCC5=CC(=O)CC[C@]35C

>  <InChI Std. ID>
InChI=1S/C27H33BrO5S/c1-26-13-11-19(29)15-17(26)3-8-21-22-9-10-24(27(22,2)14-12-23(21)26)25(30)16-33-34(31,32)20-6-4-18(28)5-7-20/h4-7,15,21-24H,3,8-14,16H2,1-2H3/t21-,22-,23-,24+,26-,27-/m0/s1

>  <InChI Key>
ZQNARVKYKGBJES-YNHSGCSHSA-N

