70691260
  -OEChem-04242408552D

 61 65  0     1  0  0  0  0  0999 V2000
    4.6140    3.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080    1.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    2.9940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    5.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598   -6.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436   -2.3517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081    1.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    2.4973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    2.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290   -0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341   -1.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880   -0.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976   -2.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -3.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879    3.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289   -3.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2558    4.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444   -4.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755   -4.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436   -5.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1277    5.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1315    6.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437   -6.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173    3.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683    0.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776    0.9770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980    3.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    2.3749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636   -0.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -1.0290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8118    0.9037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547    0.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719   -0.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214   -0.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802   -2.6221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1781    4.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769    3.8887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4657    3.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8668    4.5959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -4.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914   -4.0924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095   -5.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375    5.4039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7386    6.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7515    6.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1339    7.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115    6.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -7.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -7.4906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -6.6252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  9  2  1  1  0  0  0
  2 42  1  0  0  0  0
 11  3  1  1  0  0  0
  3 24  1  0  0  0  0
  4 17  2  0  0  0  0
  5 26  1  0  0  0  0
  5 31  1  0  0  0  0
  6 29  1  0  0  0  0
  6 33  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 28  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  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
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70691260

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
828

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QIEAAAAAAFix8AAAHgAACAAADEzxngcyzvMIFgCoAyVyVACCiCAhIiAImCE+bNgdZubE8Zu2cChm5hHP+QewwPAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(18S,19S)-18-(2-ethoxyethoxy)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-14-one

> <PUBCHEM_IUPAC_CAS_NAME>
(18S,19S)-18-(2-ethoxyethoxy)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-14-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(18<I>S</I>,19<I>S</I>)-18-(2-ethoxyethoxy)-19-ethyl-19-hydroxy-7-methoxy-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(11),3,5,7,9,15(20)-heptaen-14-one

> <PUBCHEM_IUPAC_NAME>
(18S,19S)-18-(2-ethoxyethoxy)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-14-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(18S,19S)-18-(2-ethoxyethoxy)-19-ethyl-7-methoxy-19-oxidanyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-14-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(18S,19S)-18-(2-ethoxyethoxy)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-14-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28N2O6/c1-4-25(29)19-12-21-22-16(10-15-11-17(30-3)6-7-20(15)26-22)13-27(21)23(28)18(19)14-33-24(25)32-9-8-31-5-2/h6-7,10-12,24,29H,4-5,8-9,13-14H2,1-3H3/t24-,25+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CRNIWFNKPXPRTG-RPBOFIJWSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
452.19473662

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
452.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C(OCC2=C1C=C3C4=C(CN3C2=O)C=C5C=C(C=CC5=N4)OC)OCCOCC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@]1([C@@H](OCC2=C1C=C3C4=C(CN3C2=O)C=C5C=C(C=CC5=N4)OC)OCCOCC)O

> <PUBCHEM_CACTVS_TPSA>
90.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.19473662

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  12  8
10  15  8
12  17  8
14  15  8
19  20  8
9  2  5
20  22  8
22  23  8
23  25  8
23  27  8
25  28  8
27  29  8
28  30  8
29  30  8
11  3  5
7  14  8
7  17  8
8  19  8
8  25  8

$$$$