70642078
  -OEChem-05112409052D

 56 60  0     1  0  0  0  0  0999 V2000
    5.9302    5.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8242    3.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    3.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -3.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   -4.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822    2.3893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.0887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243    3.8961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9143    3.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452    1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503    0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143    2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822    3.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3142    3.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    4.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    4.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152   -0.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451   -0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042    2.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -1.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917   -1.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -2.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598   -2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -4.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9489   -5.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798    2.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    1.4114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4512    2.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7845    2.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7937    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142    5.5112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    4.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    0.4012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -0.0593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2709    2.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880    1.6308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    1.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1280    3.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -2.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2360    5.1223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7026    6.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076   -1.6520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -1.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -1.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257   -3.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837   -5.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940   -6.0237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141   -5.7134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  8  2  1  1  0  0  0
  2 45  1  0  0  0  0
  3 16  2  0  0  0  0
  4 29  1  0  0  0  0
  4 31  1  0  0  0  0
  5 31  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 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  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 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 15 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 26  2  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 28  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 27  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 29  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 30  2  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70642078

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
923

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QIEAAAAAAFix8AAAHgAACAAADEzhngYyzvMIFgCoAyXyXACCiCAhIiAImCE+bNgNZubE8ZuWeijm5hHL+QewwPAOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(19S)-10,19-diethyl-19-hydroxy-18-methylene-14-oxo-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)-heptaen-7-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(19S)-10,19-diethyl-19-hydroxy-18-methylene-14-oxo-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)-heptaen-7-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(19<I>S</I>)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-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)-heptaen-7-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-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)-heptaen-7-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(19S)-10,19-diethyl-18-methylidene-19-oxidanyl-14-oxidanylidene-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)-heptaen-7-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(19S)-10,19-diethyl-19-hydroxy-14-keto-18-methylene-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)-heptaen-7-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H24N2O5/c1-5-16-17-9-15(32-14(4)28)7-8-21(17)26-23-18(16)11-27-22(23)10-20-19(24(27)29)12-31-13(3)25(20,30)6-2/h7-10,30H,3,5-6,11-12H2,1-2,4H3/t25-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XTOOSJOXALQVHR-RUZDIDTESA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
432.16852187

> <PUBCHEM_MOLECULAR_FORMULA>
C25H24N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
432.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C2CN3C(=CC4=C(C3=O)COC(=C)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C2CN3C(=CC4=C(C3=O)COC(=C)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
89

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.16852187

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  14  8
12  17  8
13  16  8
17  21  8
8  2  5
21  23  8
21  25  8
23  27  8
25  29  8
27  30  8
29  30  8
6  10  8
6  16  8
7  14  8
7  23  8
9  13  8
9  15  8

$$$$