14957
  -OEChem-05062401552D

 79 80  0     1  0  0  0  0  0999 V2000
    5.2552   -1.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8225   -2.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8225    0.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377    1.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4545   -2.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544   -3.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8965    0.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6286    0.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927   -0.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0305   -0.6701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3606   -0.1701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949   -0.1701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1949   -1.1701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2552    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8377   -1.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0815    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8377    0.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418    1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6885    0.2696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0305   -0.6701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8377   -2.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6885   -1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0305    1.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0285    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125   -2.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -2.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549    3.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8965   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -3.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7626   -0.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6286   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7626   -1.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4946   -0.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6286   -2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4946   -1.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2267   -0.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0344    0.4287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870   -0.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352    0.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1475   -0.4387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362   -2.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015    1.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892    1.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218    1.4987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342    0.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    0.8522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861   -0.1623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2177   -2.9362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8377   -3.5562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4577   -2.9362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882    2.4835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0759    3.0941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6131    0.9972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2426    1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479    1.4213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    2.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3405   -1.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396   -1.5220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -1.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -3.3456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654    3.9180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472    4.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    3.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -2.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.5893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -3.3075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -4.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390   -4.3930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095   -3.5983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2256   -1.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6286   -2.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0316   -1.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1655    1.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3606    0.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2267   -1.2901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 26  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  2  0  0  0  0
  5 23  2  0  0  0  0
  6 26  2  0  0  0  0
  7 30  2  0  0  0  0
  8 34  1  0  0  0  0
  8 77  1  0  0  0  0
  9 39  2  0  0  0  0
 20 10  1  6  0  0  0
 10 30  1  0  0  0  0
 10 61  1  0  0  0  0
 11 36  1  0  0  0  0
 11 39  1  0  0  0  0
 11 78  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 12 17  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 21  1  1  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 18 22  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  6  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 25  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 29  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 33  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 74  1  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 37 75  1  0  0  0  0
 38 76  1  0  0  0  0
 39 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14957

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
849

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAEgBAAAAHgAQCAAADTzhmAYyzoLABgCIAiXS2ACCAAAlIgAIiIGNbMgLJjbSlbOHcUhn9hHa2YfeyOCOAAAAQAAIEAAAAACAABAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxy-benzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-methylbutanoic acid [(2R,3S,6S,7R,8R)-3-[[(3-formamido-2-hydroxyphenyl)-oxomethyl]amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,6<I>S</I>,7<I>R</I>,8<I>R</I>)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-oxidanyl-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanylidene)-1,5-dioxonan-7-yl] 3-methylbutanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylbutyric acid [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxy-benzoyl)amino]-8-hexyl-4,9-diketo-2,6-dimethyl-1,5-dioxonan-7-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UIFFUZWRFRDZJC-SBOOETFBSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
548.27338086

> <PUBCHEM_MOLECULAR_FORMULA>
C28H40N2O9

> <PUBCHEM_MOLECULAR_WEIGHT>
548.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
548.27338086

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
13  1  6
20  10  6
12  14  5
15  21  5
19  24  6
33  34  8
33  35  8
34  36  8
35  37  8
36  38  8
37  38  8

$$$$