441184
  -OEChem-04252410272D

 87 90  0     1  0  0  0  0  0999 V2000
    4.2690    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -4.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -5.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -5.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991    4.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  6  0  0  0
 25  1  1  1  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 27  1  0  0  0  0
  3 30  1  0  0  0  0
 30  4  1  6  0  0  0
 32  4  1  6  0  0  0
 21  5  1  6  0  0  0
  5 70  1  0  0  0  0
 24  6  1  1  0  0  0
  6 72  1  0  0  0  0
 26  7  1  1  0  0  0
  7 73  1  0  0  0  0
  8 36  1  0  0  0  0
  8 42  1  0  0  0  0
 29  9  1  6  0  0  0
  9 74  1  0  0  0  0
 31 10  1  1  0  0  0
 10 77  1  0  0  0  0
 33 11  1  6  0  0  0
 11 80  1  0  0  0  0
 34 12  1  1  0  0  0
 12 81  1  0  0  0  0
 38 13  1  6  0  0  0
 13 82  1  0  0  0  0
 14 39  1  0  0  0  0
 14 83  1  0  0  0  0
 40 15  1  6  0  0  0
 15 84  1  0  0  0  0
 42 16  1  1  0  0  0
 16 85  1  0  0  0  0
 17 43  1  0  0  0  0
 17 86  1  0  0  0  0
 18 44  1  0  0  0  0
 18 87  1  0  0  0  0
 20 19  1  1  0  0  0
 28 19  1  1  0  0  0
 19 55  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 47  1  0  0  0  0
 23 35  1  6  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 29  1  0  0  0  0
 26 51  1  0  0  0  0
 27 39  1  1  0  0  0
 27 52  1  0  0  0  0
 28 31  1  0  0  0  0
 28 37  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 30 56  1  0  0  0  0
 31 33  1  0  0  0  0
 31 57  1  0  0  0  0
 32 34  1  0  0  0  0
 32 36  1  0  0  0  0
 32 58  1  0  0  0  0
 33 38  1  0  0  0  0
 33 59  1  0  0  0  0
 34 40  1  0  0  0  0
 34 60  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
 36 43  1  1  0  0  0
 36 64  1  0  0  0  0
 37 41  2  0  0  0  0
 37 65  1  0  0  0  0
 38 41  1  0  0  0  0
 38 66  1  0  0  0  0
 39 67  1  0  0  0  0
 39 68  1  0  0  0  0
 40 42  1  0  0  0  0
 40 69  1  0  0  0  0
 41 44  1  0  0  0  0
 42 71  1  0  0  0  0
 43 75  1  0  0  0  0
 43 76  1  0  0  0  0
 44 78  1  0  0  0  0
 44 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441184

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
962

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
14

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJEAAAAAAAAAAAAAHgAQCAAADDzxgAcCCALABgCAAiBCAACAAAAgAAAACIAIAAgTFAIAgQAnUAAH0ACfEAPw4CwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,3,4-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4R,5S,6R)-5-[[(2R,3R,4R,5S,6R)-5-[[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]-2-oxanyl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-(hydroxymethyl)oxane-2,3,4-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-5-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-5-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4-dihydroxy-6-methyl-5-[[(1<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4S,5S,6S)-3-(hydroxymethyl)-4,5,6-tris(oxidanyl)cyclohex-2-en-1-yl]amino]-6-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-oxane-2,3,4-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-methylol-cyclohex-2-en-1-yl]amino]tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-6-methylol-tetrahydropyran-2,3,4-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XUFXOAAUWZOOIT-JMPDRRIHSA-N

> <PUBCHEM_XLOGP3_AA>
-8.5

> <PUBCHEM_EXACT_MASS>
645.24801352

> <PUBCHEM_MOLECULAR_FORMULA>
C25H43NO18

> <PUBCHEM_MOLECULAR_WEIGHT>
645.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@@H]([C@@H]([C@H]4O)O)O)CO

> <PUBCHEM_CACTVS_TPSA>
321

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
645.24801352

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
19

> <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>
22  1  6
25  1  5
31  10  5
33  11  6
34  12  5
38  13  6
40  15  6
42  16  5
20  19  5
28  19  5
23  35  6
27  39  5
36  43  5
30  4  6
32  4  6
21  5  6
24  6  5
26  7  5
29  9  6

$$$$