NMPC 1041-Euphorbin-A (100935544)
 OpenBabel01112405353D

193207  0  0  1  0  0  0  0  0999 V2000
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   10.6190  -26.2699   32.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4679  -22.2217   29.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
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133135  1  0  0  0  0
134135  2  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
100935544

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
4360

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
53

>  <PUBCHEM_CACTVS_HBOND_DONOR>
28

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aNGDAAAAAACRVAAAGgAACAAADRSwmAMwDoAABgCIAqDSCAICCAAkIAAAiAFGiMgdJzaGNR6ieWOl4BUPuYfK7PzOoQABCAAYQABCAAIQADCAAAAAAAAAAA==

>  <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] 2-[[(7R,8S,10R,28S,29R)-1,17,18,21,22,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaoxo-8-(3,4,5-trihydroxybenzoyl)oxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-16-yl]oxy]-3,4,5-trihydroxy-benzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[[(7R,8S,10R,28S,29R)-1,17,18,21,22,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaoxo-8-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-16-yl]oxy]-3,4,5-trihydroxybenzoic 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] 2-[[(7<I>R</I>,8<I>S</I>,10<I>R</I>,28<I>S</I>,29<I>R</I>)-1,17,18,21,22,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaoxo-8-(3,4,5-trihydroxybenzoyl)oxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0<SUP>4,38</SUP>.0<SUP>7,28</SUP>.0<SUP>10,29</SUP>.0<SUP>14,19</SUP>.0<SUP>20,25</SUP>.0<SUP>32,37</SUP>]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-16-yl]oxy]-3,4,5-trihydroxybenzoate

>  <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] 2-[[(7R,8S,10R,28S,29R)-1,17,18,21,22,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaoxo-8-(3,4,5-trihydroxybenzoyl)oxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-16-yl]oxy]-3,4,5-trihydroxybenzoate

>  <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-[[(7R,8S,10R,28S,29R)-1,17,18,21,22,23,34,35,39,39-decakis(oxidanyl)-2,5,13,26,31-pentakis(oxidanylidene)-8-[3,4,5-tris(oxidanyl)phenyl]carbonyloxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-16-yl]oxy]-3,4,5-tris(oxidanyl)benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(7R,8S,10R,28S,29R)-8-galloyloxy-1,17,18,21,22,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaketo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-16-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/C82H58O53/c83-28-1-18(2-29(84)49(28)97)69(109)122-16-42-62(127-70(110)19-3-30(85)50(98)31(86)4-19)65(129-71(111)20-5-32(87)51(99)33(88)6-20)67(79(125-42)133-72(112)21-7-34(89)52(100)35(90)8-21)132-78(118)27-13-39(94)55(103)60(108)61(27)124-41-14-25-46(59(107)57(41)105)45-23(11-38(93)54(102)58(45)106)75(115)130-66-63-43(17-123-74(25)114)126-80(134-73(113)22-9-36(91)53(101)37(92)10-22)68(66)131-77(117)26-15-44(96)82(121)81(119,120)48(26)47-24(76(116)128-63)12-40(95)56(104)64(47)135-82/h1-15,42-43,48,62-63,65-68,79-80,83-95,97-108,119-121H,16-17H2/t42-,43-,48?,62-,63-,65+,66+,67-,68-,79+,80+,82?/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
HXHDBOHOMKSSOG-VHVMXYNHSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
1890.1843267

>  <PUBCHEM_MOLECULAR_FORMULA>
C82H58O53

>  <PUBCHEM_MOLECULAR_WEIGHT>
1891.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=O)C6(C(C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)(O)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(=O)C6(C(C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)(O)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>
883

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
1890.1843267

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
135

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
102  105  8
102  111  8
103  109  8
104  109  8
105  112  8
106  114  8
106  115  8
107  116  8
107  117  8
110  120  8
110  121  8
111  118  8
112  119  8
113  126  8
113  127  8
114  123  8
115  122  8
116  125  8
117  124  8
118  119  8
120  131  8
121  130  8
122  128  8
123  128  8
124  129  8
125  129  8
126  134  8
127  133  8
130  132  8
131  132  8
133  135  8
134  135  8
75  17  5
76  18  6
77  19  6
79  21  5
54  55  3
57  137  5
58  138  6
59  64  8
59  66  8
60  139  5
62  140  6
64  71  8
66  72  8
56  7  3
71  73  8
72  73  8
78  84  5
81  83  8
81  88  8
83  89  8
85  86  8
85  90  8
86  91  8
87  94  8
87  95  8
88  92  8
89  93  8
63  9  5
90  96  8
91  100  8
92  93  8
94  104  8
95  103  8
96  100  8

$$$$
