6442272
  -OEChem-05122418442D

 55 56  0     1  0  0  0  0  0999 V2000
    5.0254   -2.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -3.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646   -0.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588   -0.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1588    3.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6588    4.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.2744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588   -2.7744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1588   -1.7744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2078   -3.0834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2078   -1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588   -0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168   -4.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588   -0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588   -1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588   -0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1588   -0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6588    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6588    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1588    1.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588    1.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6588    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6588    2.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6588    2.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1588    1.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1588    3.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6588    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6588    4.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -3.5509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -4.2260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7084   -4.6241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065   -3.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636   -4.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219   -2.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4688   -2.3113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958   -1.4644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0512   -0.6529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7414   -0.2544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7665    1.4343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0762    1.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9688    0.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8488    2.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1219    0.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9688    0.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1958    1.1337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3488    3.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7788    1.6897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1219    1.1337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3488    0.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1958    0.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1958    3.9778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9688    4.8247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1219    4.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 34  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 26  1  0  0  0  0
  5 28  1  0  0  0  0
  6 26  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  6  0  0  0
  9 11  1  0  0  0  0
  9 12  1  6  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6442272

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
806

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAEgAAAWAAAAAsAAAAAAAAAAAAAAAAHgAQCAAADFyhgAICCALABgCIAqHSGAIAAAAgAAAICAFAAEkLBB4IoQQHUAAH9ACboYO+wAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (2E,3E,5E,9E)-2-ethylidene-11-[(1R,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxo-undeca-3,5,9-trienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,3E,5E,9E)-2-ethylidene-11-[(1R,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (2<I>E</I>,3<I>E</I>,5<I>E</I>,9<I>E</I>)-2-ethylidene-11-[(1<I>R</I>,5<I>R</I>)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate

> <PUBCHEM_IUPAC_NAME>
methyl (2E,3E,5E,9E)-2-ethylidene-11-[(1R,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1R,5R)-4-methyl-4-oxidanyl-2-oxidanylidene-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-11-oxidanylidene-undeca-3,5,9-trienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,3E,5E,9E)-2-ethylidene-11-[(1R,5R)-4-hydroxy-2-keto-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-11-keto-4,10-dimethyl-undeca-3,5,9-trienoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27NO6/c1-6-15(17(24)27-5)12-13(2)10-8-7-9-11-14(3)16(23)21-18(28-21)20(4,26)22-19(21)25/h6,8,10-12,18,26H,7,9H2,1-5H3,(H,22,25)/b10-8+,13-12+,14-11+,15-6+/t18-,20?,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GFRNQYUCUNYIEN-ZLXMTJSISA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
389.18383758

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
389.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=C(C=C(C)C=CCCC=C(C)C(=O)C12C(O1)C(NC2=O)(C)O)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C(\C=C(/C)\C=C\CC/C=C(\C)/C(=O)[C@@]12[C@@H](O1)C(NC2=O)(C)O)/C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.18383758

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <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  2  3
8  29  6
9  12  6

$$$$