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  -OEChem-06252205502D

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M  END
> <PUBCHEM_COMPOUND_CID>
71448940

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1770

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAGAAAAaIAAAA0aNECBgAAAGDAAAAAGgAACAAAD1SwgAMCCAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHA4PwPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[[(2S,3R,4S,5R)-4,5-dihydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyl-2-oxolanyl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[[(1<I>S</I>,3<I>R</I>,6<I>S</I>,8<I>R</I>,9<I>S</I>,11<I>S</I>,12<I>S</I>,14<I>S</I>,15<I>R</I>,16<I>R</I>)-6-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-4,5-dihydroxy-3-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2<I>R</I>,5<I>S</I>)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.0<SUP>1,3</SUP>.0<SUP>3,8</SUP>.0<SUP>12,16</SUP>]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-(2-oxidanylpropan-2-yl)oxolan-2-yl]-14-oxidanyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H78O19/c1-41(2)26(64-40-35(28(52)21(51)18-60-40)65-39-34(58)32(56)30(54)24(17-49)63-39)9-11-47-19-46(47)13-12-43(5)36(45(7)10-8-27(66-45)42(3,4)59)20(50)15-44(43,6)25(46)14-22(37(41)47)61-38-33(57)31(55)29(53)23(16-48)62-38/h20-40,48-59H,8-19H2,1-7H3/t20-,21+,22-,23+,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37-,38+,39-,40-,43+,44-,45+,46-,47+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FLPVEPQEIRRVKG-SXCMWBRFSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
946.51373025

> <PUBCHEM_MOLECULAR_FORMULA>
C47H78O19

> <PUBCHEM_MOLECULAR_WEIGHT>
947.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
307

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
946.51373025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
66

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
26

> <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>
30  1  6
45  1  6
52  10  6
54  11  5
55  12  5
59  13  6
62  16  6
63  17  5
65  18  6
36  2  5
48  2  5
20  22  5
21  22  5
23  69  5
24  70  6
25  38  6
27  39  5
37  3  5
33  80  6
40  44  6
47  108  6
53  60  6
64  66  5
49  7  5
51  9  6
61  9  5

$$$$
