156619317
  -OEChem-04292400232D

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M  END
> <PUBCHEM_COMPOUND_CID>
156619317

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1990

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
37

> <PUBCHEM_CACTVS_HBOND_DONOR>
20

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJEiQAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAIAACQCAIAAAAAAAAAAAFAAAAREBYAAAQiQAAFIAAHAAHKbAxAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4S,5S,6R)-6-[[(2R,3S,4R,5S,6R)-2-carboxy-6-[[(2R,3S,4R,5S,6R)-2-carboxy-6-[[(2R,3S,4R,5S,6R)-2-carboxy-6-[[(2R,3S,4R,5S,6R)-2-carboxy-6-[[(2R,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxy-3-oxanyl]oxy]-4,5-dihydroxy-3-oxanyl]oxy]-4,5-dihydroxy-3-oxanyl]oxy]-4,5-dihydroxy-3-oxanyl]oxy]-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-6-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-2-carboxy-6-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-2-carboxy-6-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-2-carboxy-6-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-2-carboxy-6-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H50O37/c37-1-2(38)19(25(50)51)69-32(9(1)45)65-15-4(40)11(47)34(71-21(15)27(54)55)67-17-6(42)13(49)36(73-23(17)29(58)59)68-18-7(43)12(48)35(72-24(18)30(60)61)66-16-5(41)10(46)33(70-22(16)28(56)57)64-14-3(39)8(44)31(62)63-20(14)26(52)53/h1-24,31-49,62H,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t1-,2-,3+,4+,5+,6+,7+,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,31+,32+,33+,34+,35+,36+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SAJWPTZTWGBOFP-CAURGGIBSA-N

> <PUBCHEM_XLOGP3_AA>
-11.8

> <PUBCHEM_EXACT_MASS>
1074.2030925

> <PUBCHEM_MOLECULAR_FORMULA>
C36H50O37

> <PUBCHEM_MOLECULAR_WEIGHT>
1074.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)OC3C(C(C(OC3C(=O)O)OC4C(C(C(OC4C(=O)O)OC5C(C(C(OC5C(=O)O)OC6C(C(C(OC6C(=O)O)O)O)O)O)O)O)O)O)O)O)O)C(=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[C@@H]1([C@@H]([C@@H](O[C@H]([C@H]1O)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@H]2C(=O)O)O[C@H]3[C@@H]([C@@H]([C@@H](O[C@H]3C(=O)O)O[C@H]4[C@@H]([C@@H]([C@@H](O[C@H]4C(=O)O)O[C@H]5[C@@H]([C@@H]([C@@H](O[C@H]5C(=O)O)O[C@H]6[C@@H]([C@@H]([C@@H](O[C@H]6C(=O)O)O)O)O)O)O)O)O)O)O)O)O)C(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
609

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1074.2030925

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
73

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
30

> <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>
38  1  6
43  1  6
40  10  5
41  11  6
42  12  6
44  13  5
49  14  6
52  16  5
53  17  5
54  18  6
39  2  5
50  2  5
60  20  5
61  21  6
63  22  6
64  23  5
66  25  5
70  29  5
45  3  5
46  3  5
47  65  6
48  67  5
55  69  5
57  71  6
62  72  6
68  73  5
51  8  6
59  8  6
56  9  6
58  9  6

$$$$
