11953920
  -OEChem-06252205272D

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    1.3800   -2.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -9.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -9.7237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -6.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -6.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -6.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -7.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611  -10.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 49  1  1  1  0  0  0
 63  1  1  1  0  0  0
 51  2  1  1  0  0  0
  2144  1  0  0  0  0
  3 53  1  0  0  0  0
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 65  4  1  1  0  0  0
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 76 18  1  6  0  0  0
 18172  1  0  0  0  0
 77 19  1  6  0  0  0
 19177  1  0  0  0  0
 80 20  1  1  0  0  0
 83 20  1  1  0  0  0
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 85 23  1  6  0  0  0
 23185  1  0  0  0  0
 87 24  1  1  0  0  0
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 89 25  1  6  0  0  0
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 26 92  1  0  0  0  0
 26100  1  0  0  0  0
 27 94  1  0  0  0  0
 27 98  1  0  0  0  0
 28 95  1  0  0  0  0
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 96 29  1  1  0  0  0
 29198  1  0  0  0  0
 97 30  1  6  0  0  0
 30204  1  0  0  0  0
 99 31  1  6  0  0  0
 31205  1  0  0  0  0
 32101  1  0  0  0  0
 32206  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 33 38  1  0  0  0  0
 33 47  1  1  0  0  0
 34 35  1  0  0  0  0
 34 43  1  0  0  0  0
 34103  1  6  0  0  0
 35 37  1  0  0  0  0
 35 44  1  0  0  0  0
 35 52  1  1  0  0  0
 36 39  1  0  0  0  0
 36 45  1  0  0  0  0
 36 53  1  6  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37104  1  6  0  0  0
 38 40  1  0  0  0  0
 38105  1  0  0  0  0
 38106  1  0  0  0  0
 39 42  1  0  0  0  0
 39 50  2  0  0  0  0
 40107  1  0  0  0  0
 40108  1  0  0  0  0
 41 49  1  0  0  0  0
 41 58  1  1  0  0  0
 41 59  1  0  0  0  0
 42 46  1  0  0  0  0
 42 54  1  0  0  0  0
 42109  1  1  0  0  0
 43 50  1  0  0  0  0
 43110  1  0  0  0  0
 43111  1  0  0  0  0
 44 51  1  0  0  0  0
 44112  1  0  0  0  0
 44113  1  0  0  0  0
 45 48  1  0  0  0  0
 45114  1  0  0  0  0
 45115  1  0  0  0  0
 46 48  1  0  0  0  0
 46 55  1  0  0  0  0
 46 60  1  1  0  0  0
 47116  1  0  0  0  0
 47117  1  0  0  0  0
 47118  1  0  0  0  0
 48119  1  0  0  0  0
 48120  1  0  0  0  0
 49 51  1  0  0  0  0
 49121  1  0  0  0  0
 50122  1  0  0  0  0
 51123  1  0  0  0  0
 52124  1  0  0  0  0
 52125  1  0  0  0  0
 52126  1  0  0  0  0
 53127  1  0  0  0  0
 53128  1  0  0  0  0
 54 56  1  0  0  0  0
 54129  1  0  0  0  0
 54130  1  0  0  0  0
 55 57  1  0  0  0  0
 55131  1  0  0  0  0
 55132  1  0  0  0  0
 56 57  1  0  0  0  0
 56 61  1  0  0  0  0
 56 62  1  0  0  0  0
 57133  1  0  0  0  0
 57134  1  0  0  0  0
 58135  1  0  0  0  0
 58136  1  0  0  0  0
 58137  1  0  0  0  0
 61138  1  0  0  0  0
 61139  1  0  0  0  0
 61140  1  0  0  0  0
 62141  1  0  0  0  0
 62142  1  0  0  0  0
 62143  1  0  0  0  0
 63 64  1  0  0  0  0
 63146  1  0  0  0  0
 64 66  1  0  0  0  0
 64148  1  0  0  0  0
 65 68  1  0  0  0  0
 65149  1  0  0  0  0
 66 69  1  0  0  0  0
 66150  1  0  0  0  0
 67 69  1  0  0  0  0
 67 73  1  1  0  0  0
 67151  1  0  0  0  0
 68 70  1  0  0  0  0
 68152  1  0  0  0  0
 69153  1  0  0  0  0
 70 72  1  0  0  0  0
 70155  1  0  0  0  0
 71 72  1  0  0  0  0
 71 74  1  1  0  0  0
 71156  1  0  0  0  0
 72157  1  0  0  0  0
 73158  1  0  0  0  0
 73159  1  0  0  0  0
 74162  1  0  0  0  0
 74163  1  0  0  0  0
 74164  1  0  0  0  0
 75 76  1  0  0  0  0
 75165  1  0  0  0  0
 76 77  1  0  0  0  0
 76168  1  0  0  0  0
 77 80  1  0  0  0  0
 77169  1  0  0  0  0
 78 82  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  6  0  0  0
 79170  1  0  0  0  0
 80171  1  0  0  0  0
 81173  1  0  0  0  0
 81174  1  0  0  0  0
 81175  1  0  0  0  0
 82 84  2  0  0  0  0
 82176  1  0  0  0  0
 83 85  1  0  0  0  0
 83178  1  0  0  0  0
 84 86  1  0  0  0  0
 84179  1  0  0  0  0
 85 87  1  0  0  0  0
 85180  1  0  0  0  0
 86 90  2  0  0  0  0
 86 91  1  0  0  0  0
 87 89  1  0  0  0  0
 87181  1  0  0  0  0
 88 89  1  0  0  0  0
 88182  1  0  0  0  0
 88183  1  0  0  0  0
 89184  1  0  0  0  0
 90 92  1  0  0  0  0
 90186  1  0  0  0  0
 91 93  2  0  0  0  0
 91187  1  0  0  0  0
 92 95  2  0  0  0  0
 93 95  1  0  0  0  0
 93189  1  0  0  0  0
 94 96  1  0  0  0  0
 94190  1  0  0  0  0
 96 97  1  0  0  0  0
 96191  1  0  0  0  0
 97 99  1  0  0  0  0
 97192  1  0  0  0  0
 98 99  1  0  0  0  0
 98101  1  6  0  0  0
 98193  1  0  0  0  0
 99194  1  0  0  0  0
100195  1  0  0  0  0
100196  1  0  0  0  0
100197  1  0  0  0  0
101199  1  0  0  0  0
101200  1  0  0  0  0
102201  1  0  0  0  0
102202  1  0  0  0  0
102203  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11953920

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2980

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
32

> <PUBCHEM_CACTVS_HBOND_DONOR>
16

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aNGjQAAAAADBAAAAGgAACAAADxSwmAMyDoAABgCIAiDSCAACCAAgIAAIiAEGiMgdNjaEMRqicCIl4BEPqYfK6PyPoAABAAAAQADAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[[(2S,3R,4S,5R,6R)-3-[[(2S,3R,4S,5R,6S)-5-[[(2S,3R,4R,5R)-3,4-dihydroxy-5-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-3,4-dihydroxy-6-methyl-2-oxanyl]oxy]-5-[(E)-3-(3,4-dimethoxyphenyl)-1-oxoprop-2-enoxy]-4-hydroxy-6-methyl-2-oxanyl]oxy-oxomethyl]-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,4<I>S</I>,4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>b</I><I>R</I>,8<I>a</I><I>S</I>,12<I>a</I><I>S</I>,14<I>a</I><I>R</I>,14<I>b</I><I>R</I>)-8<I>a</I>-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-5-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(<I>E</I>)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6<I>b</I>-(hydroxymethyl)-4,6<I>a</I>,11,11,14<I>b</I>-pentamethyl-3-[(2<I>R</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]oxy-1,2,3,4<I>a</I>,5,6,7,8,9,10,12,12<I>a</I>,14,14<I>a</I>-tetradecahydropicene-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-4-oxidanyl-oxan-2-yl]oxycarbonyl-6b-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,6a,11,11,14b-pentamethyl-2-oxidanyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyphenyl)acryloyl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxycarbonyl-2-hydroxy-4,6a,11,11,14b-pentamethyl-6b-methylol-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74)57(101-61-51(84)47(80)44(77)38(26-72)96-61)68(7,63(87)88)41(66)16-17-67(40,6)70(32,28-73)21-20-69/h10-13,15,22,29-30,33-34,37-41,43-62,71-74,76-86H,14,16-21,23-28H2,1-9H3,(H,87,88)/b15-11+/t29-,30+,33-,34-,37+,38+,39+,40+,41+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,66+,67+,68-,69-,70-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MNXFXXWQAAMVMW-JEIATDTDSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
1456.6510711

> <PUBCHEM_MOLECULAR_FORMULA>
C70H104O32

> <PUBCHEM_MOLECULAR_WEIGHT>
1457.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)CO)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC9=CC(=C(C=C9)OC)OC)O)O)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)/C=C/C9=CC(=C(C=C9)OC)OC)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
495

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1456.6510711

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
102

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
34

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
49  1  5
63  1  5
64  10  6
66  11  5
68  12  6
75  12  5
69  13  6
70  14  5
72  15  5
76  18  6
77  19  6
51  2  5
80  20  5
83  20  5
85  23  6
87  24  5
89  25  6
94  25  6
96  29  5
97  30  6
99  31  6
33  47  5
34  103  6
35  52  5
36  53  6
37  104  6
65  4  5
41  58  5
42  109  5
46  60  5
67  73  5
71  74  5
79  81  6
86  90  8
86  91  8
90  92  8
91  93  8
92  95  8
93  95  8
98  101  6

$$$$
