2735139
 OpenBabel05082101102D

121122  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <PUBCHEM_COMPOUND_CID>
2735139

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1500

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
27

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAASAAAAAkAAAAAAAAAAAAAAAAGgAAAAAADRSwgAMCCAAABAAIAACQCAAAAAAAAAAAAAEAAAARAAIAAAAiAAAFAAAGAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3S,4R,5R)-5-(acetoxymethyl)-2-[(2R,3R,4S,5R,6R)-6-(acetoxymethyl)-3,4,5-tris(2-methylpropanoyloxy)tetrahydropyran-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)tetrahydrofuran-2-yl]methyl 2-methylpropanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methylpropanoic acid [(2S,3S,4R,5R)-5-(acetyloxymethyl)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methyl-1-oxopropoxy)-2-oxanyl]oxy]-3,4-bis(2-methyl-1-oxopropoxy)-2-oxolanyl]methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(acetyloxymethyl)-2-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

>  <PUBCHEM_IUPAC_NAME>
[(2S,3S,4R,5R)-5-(acetyloxymethyl)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3S,4R,5R)-5-(acetyloxymethyl)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylpropionic acid [(2S,3S,4R,5R)-5-(acetoxymethyl)-2-[(2R,3R,4S,5R,6R)-6-(acetoxymethyl)-3,4,5-triisobutyryloxy-tetrahydropyran-2-yl]oxy-3,4-diisobutyryloxy-tetrahydrofuran-2-yl]methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H62O19/c1-18(2)33(43)51-17-40(32(57-38(48)23(11)12)29(54-35(45)20(5)6)27(58-40)16-50-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
ZNEBZIJCDDCNRC-SWTLDUCYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.3

>  <PUBCHEM_EXACT_MASS>
846.38853

>  <PUBCHEM_MOLECULAR_FORMULA>
C40H62O19

>  <PUBCHEM_MOLECULAR_WEIGHT>
846.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)OCC1(C(C(C(O1)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)OC[C@@]1([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
238

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
846.38853

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
59

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <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>
20  2  6
24  2  6
23  30  6
29  31  5
21  4  6
22  5  5
25  6  6
26  7  5
27  8  6

$$$$
