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M  END
> <PUBCHEM_COMPOUND_CID>
73819873

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
3540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
39

> <PUBCHEM_CACTVS_HBOND_DONOR>
20

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAASAAAAA0aNGjQAAAAADBAAAAGgAACAAAD1SwmAMyDoAABgCIAiDSCAACCAAgIAAIiAEGCMgdNjaEMRqicCAl4BEPqYfK6PyPoAAAAAAAAADAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8a-[3-[4-[3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-5-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyl-4-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[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>
8a-[[3-[[4-[[3,4-dihydroxy-4-(hydroxymethyl)-2-oxolanyl]oxy]-5-[[3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-3-hydroxy-6-methyl-2-oxanyl]oxy]-5-[3-(4-methoxyphenyl)-1-oxoprop-2-enoxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-2-oxanyl]oxy-oxomethyl]-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[[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>
8<I>a</I>-[3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6<I>b</I>-(hydroxymethyl)-4,6<I>a</I>,11,11,14<I>b</I>-pentamethyl-3-[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>
8a-[3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[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>
6b-(hydroxymethyl)-8a-[3-[4-[4-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-5-[5-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyl-4-[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxycarbonyl-3-[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>
8a-[3-[4-(3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl)oxy-5-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-[3-(4-methoxyphenyl)acryloyl]oxy-6-methyl-4-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxycarbonyl-2-hydroxy-4,6a,11,11,14b-pentamethyl-6b-methylol-3-(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/C80H120O39/c1-32-46(87)50(91)54(95)66(107-32)116-61-59(113-45(86)17-12-35-10-13-36(104-9)14-11-35)34(3)109-70(62(61)117-69-57(98)60(115-71-63(99)80(103,30-84)31-106-71)58(33(2)108-69)114-65-53(94)49(90)42(28-105-65)112-67-55(96)51(92)47(88)40(26-81)110-67)119-73(102)78-21-20-74(4,5)24-38(78)37-15-16-43-75(6)25-39(85)64(118-68-56(97)52(93)48(89)41(27-82)111-68)77(8,72(100)101)44(75)18-19-76(43,7)79(37,29-83)23-22-78/h10-15,17,32-34,38-44,46-71,81-85,87-99,103H,16,18-31H2,1-9H3,(H,100,101)

> <PUBCHEM_IUPAC_INCHIKEY>
RQKQAXWOMIQHQI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-3

> <PUBCHEM_EXACT_MASS>
1704.7406740

> <PUBCHEM_MOLECULAR_FORMULA>
C80H120O39

> <PUBCHEM_MOLECULAR_WEIGHT>
1705.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)O)OC6C(C(CO6)(CO)O)O)O)OC(=O)C78CCC(CC7C9=CCC1C(C9(CC8)CO)(CCC2C1(CC(C(C2(C)C(=O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC1=CC=C(C=C1)OC)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)O)OC6C(C(CO6)(CO)O)O)O)OC(=O)C78CCC(CC7C9=CCC1C(C9(CC8)CO)(CCC2C1(CC(C(C2(C)C(=O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC1=CC=C(C=C1)OC)O)O)O

> <PUBCHEM_CACTVS_TPSA>
604

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1704.7406740

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
119

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
42

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
56  1  3
70  1  3
71  10  3
103  108  8
103  109  8
108  110  8
109  111  8
73  11  3
110  113  8
111  113  8
116  118  3
75  12  3
82  12  3
76  13  3
77  14  3
83  14  3
79  15  3
84  19  3
58  2  3
85  20  3
96  20  3
86  21  3
89  22  3
97  22  3
90  24  3
92  25  3
99  28  3
100  29  3
101  30  3
104  31  3
107  32  3
112  32  3
114  36  3
115  37  3
117  38  3
72  4  3
40  54  3
41  50  3
42  59  3
43  60  3
44  47  3
48  65  3
49  61  3
53  67  3
74  80  3
78  81  3
88  93  3
91  95  3
94  98  1

$$$$
