156616984
  -OEChem-04292400242D

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M  END
> <PUBCHEM_COMPOUND_CID>
156616984

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1600

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
31

> <PUBCHEM_CACTVS_HBOND_DONOR>
17

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJEiQAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAIAACQCAIAAAAAAAAAAAFAAAAREBYAAAQiQAAFIAAHAAHKbAxAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,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-3,4,5-trihydroxyoxane-2-carboxylic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H42O31/c31-1-2(32)16(21(42)43)58-27(8(1)38)55-13-4(34)10(40)29(60-18(13)23(46)47)57-15-6(36)11(41)30(61-20(15)25(50)51)56-14-5(35)9(39)28(59-19(14)24(48)49)54-12-3(33)7(37)26(52)53-17(12)22(44)45/h1-20,26-41,52H,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t1-,2-,3+,4+,5+,6+,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,26+,27+,28+,29+,30+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XTVQVZDWFHITEQ-YLWRECDYSA-N

> <PUBCHEM_XLOGP3_AA>
-9.9

> <PUBCHEM_EXACT_MASS>
898.17100454

> <PUBCHEM_MOLECULAR_FORMULA>
C30H42O31

> <PUBCHEM_MOLECULAR_WEIGHT>
898.6

> <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)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)O)O)O)O)O)O)O)O)C(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
512

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
898.17100454

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
61

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
25

> <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>
32  1  6
39  1  6
37  11  6
40  12  6
42  13  6
43  14  6
49  16  5
50  17  5
52  18  5
53  19  5
34  2  5
36  2  5
54  20  6
57  22  5
41  56  5
44  58  6
46  59  6
51  60  5
55  61  5
38  6  5
48  6  5
45  7  6
47  7  6
33  8  5
35  9  5

$$$$
