
 Epirubicin

 68 72  0  0  0  0  0  0  0  0999 V2000
    1.0404   -0.9676   -4.7298 C   0  0  0  0  0
    0.5625   -0.0567   -3.6001 C   0  0  0  0  0
    0.6027   -0.6878   -2.2027 C   0  0  0  0  0
    2.0531   -0.8066   -1.6991 C   0  0  0  0  0
    2.7279    0.5613   -1.7425 C   0  0  0  0  0
    2.6005    1.1754   -3.1409 C   0  0  0  0  0
    1.2548    1.1943   -3.6105 O   0  0  0  0  0
    3.1958    2.4759   -3.2185 O   0  0  0  0  0
    2.5530    3.5435   -2.4997 C   0  0  0  0  0
    1.2275    3.9020   -3.1956 C   0  0  0  0  0
    0.8755    5.3782   -3.1508 C   0  0  0  0  0
    2.0253    6.1618   -3.7966 C   0  0  0  0  0
    3.3261    5.9185   -3.0641 C   0  0  0  0  0
    4.3003    6.9268   -3.0201 C   0  0  0  0  0
    5.4871    6.7559   -2.2938 C   0  0  0  0  0
    5.6984    5.5802   -1.5817 C   0  0  0  0  0
    4.7301    4.5557   -1.6374 C   0  0  0  0  0
    3.5600    4.6892   -2.4127 C   0  0  0  0  0
    4.8747    3.3959   -0.9098 O   0  0  0  0  0
    6.9238    5.4300   -0.7615 C   0  0  0  0  0
    6.9669    4.4828    0.0177 O   0  0  0  0  0
    8.0348    6.4151   -0.8928 C   0  0  0  0  0
    7.8022    7.5843   -1.6228 C   0  0  0  0  0
    6.5014    7.8216   -2.2669 C   0  0  0  0  0
    6.2621    8.8997   -2.8086 O   0  0  0  0  0
    8.8047    8.5511   -1.7736 C   0  0  0  0  0
   10.0534    8.3475   -1.2013 C   0  0  0  0  0
   10.3022    7.1816   -0.4770 C   0  0  0  0  0
    9.3049    6.2071   -0.3135 C   0  0  0  0  0
    9.5059    5.0405    0.3724 O   0  0  0  0  0
   10.7877    4.7939    0.9348 C   0  0  0  0  0
    4.0276    8.0854   -3.7053 O   0  0  0  0  0
   -0.4313    5.6120   -3.9296 C   0  0  0  0  0
   -0.4587    6.0939   -5.0665 O   0  0  0  0  0
   -1.7353    5.2295   -3.2321 C   0  0  0  0  0
   -2.8460    5.3033   -4.1171 O   0  0  0  0  0
    0.6771    5.7892   -1.7938 O   0  0  0  0  0
    2.0600   -1.3882   -0.3421 N   0  0  0  0  0
   -0.0236   -1.9687   -2.1781 O   0  0  0  0  0
    1.0010   -0.4338   -5.6859 H   0  0  0  0  0
    0.4123   -1.8603   -4.8096 H   0  0  0  0  0
    2.0762   -1.2902   -4.5939 H   0  0  0  0  0
   -0.4853    0.1774   -3.8261 H   0  0  0  0  0
    0.0437   -0.0362   -1.5173 H   0  0  0  0  0
    2.6000   -1.5123   -2.3354 H   0  0  0  0  0
    2.2554    1.2099   -0.9968 H   0  0  0  0  0
    3.7860    0.4907   -1.4622 H   0  0  0  0  0
    3.1852    0.5642   -3.8375 H   0  0  0  0  0
    2.3316    3.2438   -1.4697 H   0  0  0  0  0
    1.2529    3.5790   -4.2457 H   0  0  0  0  0
    0.4323    3.3187   -2.7141 H   0  0  0  0  0
    1.7714    7.2284   -3.7688 H   0  0  0  0  0
    2.1622    5.8797   -4.8485 H   0  0  0  0  0
    5.6889    3.4759   -0.3606 H   0  0  0  0  0
    8.6188    9.4601   -2.3437 H   0  0  0  0  0
   10.8366    9.0929   -1.3230 H   0  0  0  0  0
   11.2947    7.0616   -0.0524 H   0  0  0  0  0
   10.7508    3.8238    1.4398 H   0  0  0  0  0
   11.0431    5.5494    1.6850 H   0  0  0  0  0
   11.5537    4.7342    0.1547 H   0  0  0  0  0
    4.7782    8.7105   -3.5833 H   0  0  0  0  0
   -1.9116    5.9242   -2.4068 H   0  0  0  0  0
   -1.6759    4.2082   -2.8511 H   0  0  0  0  0
   -2.5603    5.8612   -4.8690 H   0  0  0  0  0
    0.8102    6.7548   -1.7506 H   0  0  0  0  0
    1.6459   -0.7251    0.3161 H   0  0  0  0  0
    3.0278   -1.4996   -0.0335 H   0  0  0  0  0
    0.3008   -2.3840   -1.3522 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 48  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 12  1  0  0  0
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 11 33  1  0  0  0
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 13 14  2  0  0  0
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 14 15  1  0  0  0
 14 32  1  0  0  0
 15 24  1  0  0  0
 15 16  2  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
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 17 19  1  0  0  0
 19 54  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 29  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
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 27 28  1  0  0  0
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 29 30  1  0  0  0
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 31 59  1  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35 62  1  0  0  0
 35 63  1  0  0  0
 36 64  1  0  0  0
 37 65  1  0  0  0
 38 66  1  0  0  0
 38 67  1  0  0  0
 39 68  1  0  0  0
M  END

>  <Chemical Name>
Epirubicin

>  <PubChem CID>
41867

>  <Formula>
C27H29NO11

>  <Molecular Weight>
543.525000

>  <IUPAC Name>
(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

>  <XlogP>
1.300

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O

>  <Isomeric SMILES>
C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O

>  <InChI Std. ID>
InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1

>  <InChI Key>
AOJJSUZBOXZQNB-VTZDEGQISA-N

