KEGG   COMPOUND: C11228Help
Entry
C11228                      Compound                               

Name
Estramustine
Formula
C23H31Cl2NO3
Exact mass
439.1681
Mol weight
440.4031
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Same as: 
Brite
Lipids [BR:br08002]
 ST  Sterol Lipids
  ST02 Steroids
   ST0201 C18 steroids (estrogens) and derivatives
    C11228  Estramustine
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XX Other antineoplastic agents
     L01XX11 Estramustine
      D04066  Estramustine (USAN/INN)
USP drug classification [BR:br08302]
 Antineoplastics
  Antiestrogens/Modifiers
   Estramustine
    D04066  Estramustine (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 
2998-57-4
PubChem: 
ChEBI: 
LIPIDMAPS: 
LipidBank: 
NIKKAJI: 
KCF data Show

ATOM        29
            1   C8x C    24.1813  -13.4698
            2   C8y C    24.1813  -14.8389
            3   C8x C    25.3670  -15.5199
            4   C8x C    25.3670  -12.7819
            5   C8y C    26.5526  -13.4698
            6   C8y C    26.5466  -14.8389
            7   C1x C    27.7266  -15.5252
            8   C1x C    28.9193  -14.8492
            9   C1y C    27.7384  -12.7871
            10  C1y C    28.9193  -13.4831
            11  C1x C    28.9421  -10.7524
            12  C1x C    27.7499  -11.4218
            13  C1z C    30.1162  -11.4413
            14  C1y C    30.0993  -12.8025
            15  C1x C    32.4581  -12.8316
            16  C1x C    32.4747  -11.4706
            17  C1y C    31.3073  -10.7788
            18  O7a O    22.9880  -15.5130
            19  C7a C    21.8017  -14.8320
            20  O6a O    21.7946  -13.4628
            21  N1c N    20.6152  -15.5059
            22  C1b C    20.6781  -16.8748
            23  C1b C    19.4215  -14.8249
            24  C1a C    30.1067  -10.0720
            25  O1a O    31.3000   -9.4049
            26  C1b C    19.4231  -13.3987
            27  X   Cl   18.2034  -12.6926
            28  C1b C    21.8126  -17.5788
            29  X   Cl   21.8126  -18.9758
BOND        32
            1     6   7 1
            2     7   8 1
            3    13  14 1
            4    15  16 1
            5    16  17 1
            6    17  13 1
            7    14  15 1
            8     8  10 1
            9     2  18 1
            10    9   5 1
            11   18  19 1
            12    5   4 1
            13   19  20 2
            14    4   1 2
            15   19  21 1
            16   21  22 1
            17    1   2 1
            18    9  10 1
            19   10  14 1
            20   21  23 1
            21   13  11 1
            22   11  12 1
            23   12   9 1
            24   13  24 1 #Up
            25    2   3 2
            26   17  25 1 #Up
            27    3   6 1
            28    5   6 2
            29   23  26 1
            30   26  27 1
            31   22  28 1
            32   28  29 1

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