70548754
  -OEChem-05092404522D

 55 59  0     1  0  0  0  0  0999 V2000
    7.3440    4.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2380    3.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319   -1.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300    3.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1140    4.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5960    1.5276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8736   -0.7730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381    3.0344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3281    2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4620    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4620    3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641   -0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528    0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3281    1.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5960    2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7280    2.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4460    4.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276   -0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461    4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290   -1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4589   -1.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2180    1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744   -2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1055   -2.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008   -3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -1.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6736   -3.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181   -2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898   -4.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936    1.3613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3225    0.5497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.2176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1983    1.7587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2076    2.5557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280    4.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368    3.9536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6847    1.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    0.7692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7514    0.9863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5418    2.4824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -2.8644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214   -2.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -2.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -2.1443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395   -4.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690   -1.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -1.9216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -4.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349   -5.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -4.8517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -2.7282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -3.2466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  8  2  1  1  0  0  0
  2 42  1  0  0  0  0
  3 19  1  0  0  0  0
  3 27  1  0  0  0  0
  4 16  2  0  0  0  0
  5 20  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 14  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 15 34  1  0  0  0  0
 17 23  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 28  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70548754

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
851

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QIEAAAAAAFix8AAAHgAACAAADEzhngYyzvMIFgCoAyXyXAKCiCAhIiAImCF8bNgNZvbE8ZuWeCjm5hnL+QewwOAOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(19S)-19-ethyl-19-hydroxy-7-methyl-10-propoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(19S)-19-ethyl-19-hydroxy-7-methyl-10-propoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(19<I>S</I>)-19-ethyl-19-hydroxy-7-methyl-10-propoxy-17-oxa-3,13-diazapentacyclo[11.8.0.0<SUP>2,11</SUP>.0<SUP>4,9</SUP>.0<SUP>15,20</SUP>]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_NAME>
(19S)-19-ethyl-19-hydroxy-7-methyl-10-propoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(19S)-19-ethyl-7-methyl-19-oxidanyl-10-propoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(19S)-19-ethyl-19-hydroxy-7-methyl-10-propoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24N2O5/c1-4-8-30-21-14-9-13(3)6-7-18(14)25-20-15(21)11-26-19(20)10-17-16(22(26)27)12-31-23(28)24(17,29)5-2/h6-7,9-10,29H,4-5,8,11-12H2,1-3H3/t24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RCBCAEZWSDXVDU-DEOSSOPVSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
420.16852187

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
420.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)C

> <PUBCHEM_CACTVS_TPSA>
89

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.16852187

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
12  16  8
13  14  8
13  19  8
19  21  8
8  2  5
21  22  8
21  24  8
22  25  8
24  26  8
25  28  8
26  28  8
6  10  8
6  16  8
7  14  8
7  22  8
9  12  8
9  15  8

$$$$