16758817
  -OEChem-04242423422D

 45 49  0     1  0  0  0  0  0999 V2000
    2.0000   -0.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -1.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986   -1.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    1.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291    2.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410    1.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7317    2.1432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -0.5207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8665    0.4793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5986    0.4793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7326   -1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    0.9793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4925    1.0139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5986   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986    0.5001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3986   -0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925   -1.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026    2.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609    1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -2.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986   -2.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326   -3.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2250    3.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249    3.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566   -1.0577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566    1.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    1.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998    1.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769    0.1584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6076   -1.1252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0094   -0.4354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4854   -1.6753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    2.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -2.4130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545   -3.1033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106   -3.1033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -2.4130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340   -3.4957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311   -3.4957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279    3.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6407    3.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2297    2.4007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8449    3.0255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2202    3.6407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  9  1  1  6  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
 12  4  1  1  0  0  0
  4 34  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  6  0  0  0
 11 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  6  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  6  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16758817

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
639

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAEgAAAWAAAAA0QIAABIAAAECAAAAAHgAACAAADRThgAYCCAMABgCIAiFSEAAAAAAgAAAACAEIAAgRFBIAoQAmUAAFxiCPIAP//P7OgAAAAAAAAABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1'S,2'R,6'S,11'S,13'R,14'S)-4'-ethyl-14'-hydroxy-spiro[1,3-dioxane-2,10'-12-oxa-4-azatetracyclo[7.5.0.02,6.011,13]tetradec-8-ene]-3',5'-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1'S,2'R,6'S,11'S,13'R,14'S)-4'-ethyl-14'-hydroxyspiro[1,3-dioxane-2,10'-12-oxa-4-azatetracyclo[7.5.0.02,6.011,13]tetradec-8-ene]-3',5'-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1&apos;<I>S</I>,2&apos;<I>R</I>,6&apos;<I>S</I>,11&apos;<I>S</I>,13&apos;<I>R</I>,14&apos;<I>S</I>)-4&apos;-ethyl-14&apos;-hydroxyspiro[1,3-dioxane-2,10&apos;-12-oxa-4-azatetracyclo[7.5.0.0<SUP>2,6</SUP>.0<SUP>11,13</SUP>]tetradec-8-ene]-3&apos;,5&apos;-dione

> <PUBCHEM_IUPAC_NAME>
(1'S,2'R,6'S,11'S,13'R,14'S)-4'-ethyl-14'-hydroxyspiro[1,3-dioxane-2,10'-12-oxa-4-azatetracyclo[7.5.0.02,6.011,13]tetradec-8-ene]-3',5'-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1'S,2'R,6'S,11'S,13'R,14'S)-4'-ethyl-14'-oxidanyl-spiro[1,3-dioxane-2,10'-12-oxa-4-azatetracyclo[7.5.0.02,6.011,13]tetradec-8-ene]-3',5'-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1'S,2'R,6'S,11'S,13'R,14'S)-4'-ethyl-14'-hydroxy-spiro[1,3-dioxane-2,10'-12-oxa-4-azatetracyclo[7.5.0.02,6.011,13]tetradec-8-ene]-3',5'-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21NO6/c1-2-18-15(20)8-4-5-9-11(10(8)16(18)21)12(19)13-14(24-13)17(9)22-6-3-7-23-17/h5,8,10-14,19H,2-4,6-7H2,1H3/t8-,10-,11+,12-,13+,14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FEVFRDJKJYQGTD-AYOIDZNCSA-N

> <PUBCHEM_XLOGP3_AA>
-1.4

> <PUBCHEM_EXACT_MASS>
335.13688739

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
335.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=O)C2CC=C3C(C2C1=O)C(C4C(C35OCCCO5)O4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)[C@@H]([C@@H]4[C@@H](C35OCCCO5)O4)O

> <PUBCHEM_CACTVS_TPSA>
88.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.13688739

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
8  1  5
9  1  6
10  27  6
13  29  6
15  30  6
12  4  5

$$$$