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M  END
> <PUBCHEM_COMPOUND_CID>
101695970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
3480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
38

> <PUBCHEM_CACTVS_HBOND_DONOR>
19

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAASAAAAA0aNGjQAAAAADBAAAAGgAACAAAD1SwmAMyDoAABgCIAiDSCAACCAAgIAAIiAEGCMgdNjaEMRqicCAl4BEPqYfK6PyPoAAAAAAAAADAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-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-[(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,5S,6R)-3-[[(2S,3R,4S,5S,6S)-4-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)-2-oxolanyl]oxy]-5-[[(2S,3R,4S,5R)-3,5-dihydroxy-4-[[(2S,3R,4S,5S)-3,4,5-trihydroxy-2-oxanyl]oxy]-2-oxanyl]oxy]-3-hydroxy-6-methyl-2-oxanyl]oxy]-5-[(E)-3-(4-methoxyphenyl)-1-oxoprop-2-enoxy]-6-methyl-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-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>S</I>,6<I>R</I>)-3-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-4-[(2<I>S</I>,3<I>R</I>,4<I>R</I>)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,5-dihydroxy-4-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-5-[(<I>E</I>)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-4-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-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-[(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,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R)-3,5-bis(oxidanyl)-4-[(2S,3R,4S,5S)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-4-[(2S,3R,4R)-4-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-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,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl]oxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-[(E)-3-(4-methoxyphenyl)acryloyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-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-[(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/C79H118O38/c1-32-46(87)49(90)52(93)66(106-32)114-60-57(110-45(86)17-12-35-10-13-36(102-9)14-11-35)34(3)108-69(61(60)115-68-55(96)59(113-70-62(97)79(101,30-82)31-105-70)56(33(2)107-68)111-65-54(95)58(41(85)28-104-65)112-64-51(92)47(88)40(84)27-103-64)117-72(100)77-21-20-73(4,5)24-38(77)37-15-16-43-74(6)25-39(83)63(116-67-53(94)50(91)48(89)42(26-80)109-67)76(8,71(98)99)44(74)18-19-75(43,7)78(37,29-81)23-22-77/h10-15,17,32-34,38-44,46-70,80-85,87-97,101H,16,18-31H2,1-9H3,(H,98,99)/b17-12+/t32-,33-,34+,38-,39-,40-,41+,42+,43+,44+,46-,47-,48+,49+,50-,51+,52+,53+,54+,55+,56-,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,74+,75+,76-,77-,78-,79+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WZOBMHJVDKLZQM-DBODJKMESA-N

> <PUBCHEM_XLOGP3_AA>
-2.9

> <PUBCHEM_EXACT_MASS>
1674.7301093

> <PUBCHEM_MOLECULAR_FORMULA>
C79H118O38

> <PUBCHEM_MOLECULAR_WEIGHT>
1675.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(CO4)O)OC5C(C(C(CO5)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>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)OC(=O)[C@@]78CC[C@@]9(C(=CC[C@H]1[C@]9(CC[C@@H]2[C@@]1(C[C@@H]([C@@H]([C@@]2(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]7CC(CC8)(C)C)CO)C)OC(=O)/C=C/C1=CC=C(C=C1)OC)O)O)O

> <PUBCHEM_CACTVS_TPSA>
583

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1674.7301093

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
117

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
41

> <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>
55  1  6
69  1  6
70  10  5
103  107  8
103  108  8
107  110  8
108  111  8
72  11  6
110  112  8
111  112  8
74  12  6
81  12  6
75  13  5
76  14  5
82  14  5
78  15  5
83  19  5
57  2  6
84  20  5
95  20  5
85  21  6
88  22  6
96  22  5
89  24  6
91  25  5
98  28  6
99  29  6
100  30  6
102  31  5
109  31  5
106  33  6
113  36  6
114  37  5
116  38  5
39  53  6
71  4  5
40  118  5
41  58  6
42  59  5
43  119  5
47  64  6
48  124  6
52  66  6
73  79  6
77  80  5
87  92  5
90  94  6

$$$$
