NMPC 1042-Euphorbin-B (16197485)
 OpenBabel01112405363D

190204  0  0  1  0  0  0  0  0999 V2000
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  -12.1862    4.8976   -4.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6451    7.3138   -3.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6837   14.7027   -6.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0865   16.5160   -4.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7949   17.0379   -5.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
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133134  2  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
16197485

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
4360

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
52

>  <PUBCHEM_CACTVS_HBOND_DONOR>
26

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAASAAAAA0aMGDAAAAAEgBVAAAGgAACAAADRSwmAMwDoAABgCIAqDSCAICCAAkIAAAiAFGiMgdJzaGNR6ieWOl4BUPuYfK7vzuoQABCAAYQABCAAIQADCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-3-yl] 3,4,5-trihydroxy-2-[[(1R,8R,9S,27R,29S,30R,39R)-1,14,15,16,19,20,35,36-octahydroxy-2,3,6,11,24,32-hexaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]benzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxy-2-[[(1R,8R,9S,27R,29S,30R,39R)-1,14,15,16,19,20,35,36-octahydroxy-2,3,6,11,24,32-hexaoxo-29-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]benzoic acid [(2S,3R,4S,5R,6R)-2,4,5-tris[oxo-(3,4,5-trihydroxyphenyl)methoxy]-6-[[oxo-(3,4,5-trihydroxyphenyl)methoxy]methyl]-3-oxanyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(1<I>R</I>,8<I>R</I>,9<I>S</I>,27<I>R</I>,29<I>S</I>,30<I>R</I>,39<I>R</I>)-1,14,15,16,19,20,35,36-octahydroxy-2,3,6,11,24,32-hexaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0<SUP>5,39</SUP>.0<SUP>8,27</SUP>.0<SUP>9,30</SUP>.0<SUP>12,17</SUP>.0<SUP>18,23</SUP>.0<SUP>33,38</SUP>]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]benzoate

>  <PUBCHEM_IUPAC_NAME>
[(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(1R,8R,9S,27R,29S,30R,39R)-1,14,15,16,19,20,35,36-octahydroxy-2,3,6,11,24,32-hexaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]benzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3R,4S,5R,6R)-2,4,5-tris[[3,4,5-tris(oxidanyl)phenyl]carbonyloxy]-6-[[3,4,5-tris(oxidanyl)phenyl]carbonyloxymethyl]oxan-3-yl] 2-[[(1R,8R,9S,27R,29S,30R,39R)-1,14,15,16,19,20,35,36-octakis(oxidanyl)-2,3,6,11,24,32-hexakis(oxidanylidene)-29-[3,4,5-tris(oxidanyl)phenyl]carbonyloxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-3,4,5-tris(oxidanyl)benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(1R,8R,9S,27R,29S,30R,39R)-29-galloyloxy-1,14,15,16,19,20,35,36-octahydroxy-2,3,6,11,24,32-hexaketo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy]-3,4,5-trihydroxy-benzoic acid [(2S,3R,4S,5R,6R)-2,4,5-trigalloyloxy-6-(galloyloxymethyl)tetrahydropyran-3-yl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C82H56O52/c83-28-1-18(2-29(84)49(28)97)70(110)121-16-43-62(126-71(111)19-3-30(85)50(98)31(86)4-19)65(128-72(112)20-5-32(87)51(99)33(88)6-20)67(80(124-43)132-73(113)21-7-34(89)52(100)35(90)8-21)131-79(119)27-14-39(94)55(103)60(108)61(27)123-42-15-25-46(59(107)57(42)105)45-23(11-38(93)54(102)58(45)106)76(116)129-66-63-44(17-122-75(25)115)125-81(133-74(114)22-9-36(91)53(101)37(92)10-22)68(66)130-77(117)24-12-40(95)56(104)64-47(24)48-26(78(118)127-63)13-41(96)69(109)82(48,120)134-64/h1-15,43-44,48,62-63,65-68,80-81,83-95,97-108,120H,16-17H2/t43-,44-,48+,62-,63-,65+,66+,67-,68-,80+,81+,82-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
ZADWINMSTDXGCM-RAVJOKJDSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
1872.1737620

>  <PUBCHEM_MOLECULAR_FORMULA>
C82H56O52

>  <PUBCHEM_MOLECULAR_WEIGHT>
1873.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(=O)C7(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)C(=O)[C@@]7(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
860

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
1872.1737620

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
134

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

>  <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>
100  107  8
101  105  8
101  109  8
102  113  8
102  114  8
103  115  8
103  116  8
105  111  8
106  118  8
106  119  8
107  110  8
108  110  8
109  117  8
111  120  8
112  125  8
112  126  8
113  122  8
114  121  8
115  124  8
116  123  8
117  120  8
118  130  8
119  129  8
71  12  5
121  127  8
122  127  8
123  128  8
124  128  8
125  133  8
126  132  8
129  131  8
72  13  6
130  131  8
132  134  8
133  134  8
74  15  6
77  18  5
53  135  5
54  136  5
55  137  6
56  138  5
57  139  6
58  6  6
60  63  8
60  64  8
63  70  8
64  73  8
59  7  6
70  76  8
73  76  8
75  79  5
81  83  8
81  87  8
83  88  8
84  85  8
84  92  8
85  93  8
86  100  8
86  99  8
87  94  8
88  95  8
92  97  8
93  98  8
94  95  8
97  98  8
99  108  8

$$$$
