132285181
  -OEChem-04282423512D

 82 82  0     1  0  0  0  0  0999 V2000
    8.2320    1.9715    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.0000    0.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -0.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981   -1.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8301   -1.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -3.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981   -4.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8301   -3.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    1.4715    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2320   -0.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    4.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8301   -1.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8301    0.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3301    1.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8301    1.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3301    1.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.0285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0000    0.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0000   -0.8946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5000   -0.0285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0000   -0.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.7035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2320   -2.0285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2320   -3.0285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0981   -3.5285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3660   -1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641   -3.0285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9641   -2.0285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0000    2.5695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3660    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3301   -0.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5000    3.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3301   -0.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8301    0.2035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8301    0.2035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0000   -0.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3301    1.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8301    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    0.5084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250    1.5736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -0.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923   -1.5051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826   -1.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    2.2405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320   -1.4085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6951   -2.7185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611   -3.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7554   -1.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -2.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5010   -2.7185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641   -1.4085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    0.5084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    2.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -2.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7101   -0.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    3.8341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    3.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    2.2405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8291   -3.2185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0201   -1.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611   -4.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5201    0.7405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671   -3.2185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    3.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1401    0.7405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8051    0.6710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8051    1.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900    4.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4501   -1.5285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5201   -0.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1401   -0.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6401    1.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1401    2.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
 25  3  1  6  0  0  0
  3 31  1  0  0  0  0
  4 28  1  0  0  0  0
  4 33  1  0  0  0  0
 24  5  1  6  0  0  0
  5 60  1  0  0  0  0
 33  6  1  1  0  0  0
 36  6  1  6  0  0  0
 27  7  1  6  0  0  0
  7 64  1  0  0  0  0
 29  8  1  1  0  0  0
  8 65  1  0  0  0  0
 30  9  1  1  0  0  0
  9 67  1  0  0  0  0
 32 10  1  6  0  0  0
 10 69  1  0  0  0  0
 34 11  1  1  0  0  0
 11 70  1  0  0  0  0
 12 35  1  0  0  0  0
 13 35  2  0  0  0  0
 14 37  1  0  0  0  0
 14 77  1  0  0  0  0
 39 15  1  1  0  0  0
 15 78  1  0  0  0  0
 40 16  1  6  0  0  0
 16 79  1  0  0  0  0
 17 38  2  0  0  0  0
 41 18  1  1  0  0  0
 18 81  1  0  0  0  0
 19 43  1  0  0  0  0
 19 82  1  0  0  0  0
 20 44  2  0  0  0  0
 22 21  1  1  0  0  0
 21 38  1  0  0  0  0
 21 58  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 27  1  0  0  0  0
 23 46  1  1  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 34  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  1  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 32  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 33  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 34 37  1  0  0  0  0
 34 59  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 61  1  0  0  0  0
 37 62  1  0  0  0  0
 37 63  1  0  0  0  0
 38 42  1  0  0  0  0
 39 41  1  0  0  0  0
 39 66  1  0  0  0  0
 40 43  1  0  0  0  0
 40 68  1  0  0  0  0
 41 44  1  0  0  0  0
 41 71  1  0  0  0  0
 42 72  1  0  0  0  0
 42 73  1  0  0  0  0
 42 74  1  0  0  0  0
 43 75  1  0  0  0  0
 43 76  1  0  0  0  0
 44 80  1  0  0  0  0
M  CHG  2   1   1  12  -1
M  END
> <PUBCHEM_COMPOUND_CID>
132285181

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
934

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6PiAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAmQmAIAAAAAAAAAAIFIAAATEBYAgAQnQAAHNgCXAAH6/a/QAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(1R,2R,3R)-1-[(1R)-1,2-dihydroxyethyl]-2,3-dihydroxy-4-oxo-butoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;(2R,4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy-2-oxanyl]methoxy]-2-oxanecarboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(2<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-5-acetamido-4-hydroxy-6-[(1<I>R</I>,2<I>R</I>)-1,2,3-trihydroxypropyl]-2-[[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-2-yl]methoxy]oxane-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
sodium;(2R,4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-2-yl]methoxy]oxane-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(2R,4S,5R,6R)-5-acetamido-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]-2-[[(2R,3R,4S,5R,6S)-3,4,5-tris(oxidanyl)-6-[(2R,3R,4R,5R)-1,2,4,5-tetrakis(oxidanyl)-6-oxidanylidene-hexan-3-yl]oxy-oxan-2-yl]methoxy]oxane-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(1R,2R,3R)-1-[(1R)-1,2-dihydroxyethyl]-2,3-dihydroxy-4-keto-butoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H39NO19.Na/c1-7(28)24-13-8(29)2-23(22(38)39,43-20(13)15(34)10(31)4-26)40-6-12-16(35)17(36)18(37)21(41-12)42-19(11(32)5-27)14(33)9(30)3-25;/h3,8-21,26-27,29-37H,2,4-6H2,1H3,(H,24,28)(H,38,39);/q;+1/p-1/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,23+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
LJNVKOGOHXWREM-MZZLGFSDSA-M

> <PUBCHEM_EXACT_MASS>
655.19357226

> <PUBCHEM_MOLECULAR_FORMULA>
C23H38NNaO19

> <PUBCHEM_MOLECULAR_WEIGHT>
655.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)[O-])OCC2C(C(C(C(O2)OC(C(CO)O)C(C(C=O)O)O)O)O)O)O.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)[O-])OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
346

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
655.19357226

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  12  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
32  10  6
34  11  5
39  15  5
40  16  6
41  18  5
22  21  5
23  46  5
28  31  5
25  3  6
24  5  6
33  6  5
36  6  6
27  7  6
29  8  5
30  9  5

$$$$
