71314666
  -OEChem-04292400222D

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M  END
> <PUBCHEM_COMPOUND_CID>
71314666

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1860

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
24

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
26

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJAAAAAAAAAAAAAAHgAQAAAACDzxgAcCCALABAAIAAGQGAAAAAAAAAAAAIAIAAATAAIAgAAnAAAHFgCWAAHwcA8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-diacetoxy-2-(acetoxymethyl)tetrahydropyran-3-yl]oxy-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-4-acetoxy-tetrahydropyran-2-yl]methyl acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(2R,3S,4R,5R,6S)-5-acetamido-6-[[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-2-(acetyloxymethyl)-3-oxanyl]oxy]-3-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)-2-oxanyl]oxy]-4-acetyloxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-5-acetamido-6-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-acetamido-4,6-diacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-3-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxyoxan-2-yl]methyl acetate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxyoxan-2-yl]methyl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-oxan-2-yl]methyl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-diacetoxy-2-(acetoxymethyl)tetrahydropyran-3-yl]oxy-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-4-acetoxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H57N3O24/c1-15(44)41-29-36(60-23(9)52)33(27(13-56-19(5)48)63-38(29)62-25(11)54)66-40-31(43-17(3)46)37(61-24(10)53)34(28(65-40)14-57-20(6)49)67-39-30(42-16(2)45)35(59-22(8)51)32(58-21(7)50)26(64-39)12-55-18(4)47/h26-40H,12-14H2,1-11H3,(H,41,44)(H,42,45)(H,43,46)/t26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38?,39+,40+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XXMZYRVOXWCPFH-RANHEDMISA-N

> <PUBCHEM_XLOGP3_AA>
-2.8

> <PUBCHEM_EXACT_MASS>
963.33319969

> <PUBCHEM_MOLECULAR_FORMULA>
C40H57N3O24

> <PUBCHEM_MOLECULAR_WEIGHT>
963.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2OC(=O)C)NC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2OC(=O)C)NC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
344

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
963.33319969

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
67

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
43  10  3
28  2  6
34  2  6
30  25  6
35  26  5
39  27  5
31  3  5
33  3  5
32  42  5
38  44  6
41  45  6
29  5  5
36  7  6
37  8  6
40  9  5

$$$$
