6435890
 OpenBabel05082101102D

265277  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <PUBCHEM_COMPOUND_CID>
6435890

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
3430

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
28

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAASJAAAAkSJEiQAAAAEAAAAAAGgAACAAADVSwgAMCCAAABgCIAiDSCAAAAAAgAAAICAEAAAgZFBYAIQAiUAAF4AAPsAPK7OzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-2-isopropyl-3,11',13',22'-tetramethyl-spiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-3,11',13',22'-tetramethyl-2-sec-butyl-spiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-12'-[[(2R,4S,5S,6S)-5-[[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]-4-methoxy-6-methyl-2-oxanyl]oxy]-3,11',13',22'-tetramethyl-2'-spiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]one;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[[(2R,4S,5S,6S)-5-[[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]-4-methoxy-6-methyl-2-oxanyl]oxy]-3,11',13',22'-tetramethyl-2-propan-2-yl-2'-spiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1&apos;<I>R</I>,2<I>R</I>,3<I>S</I>,4&apos;<I>S</I>,6<I>S</I>,8&apos;<I>R</I>,10&apos;<I>E</I>,12&apos;<I>S</I>,13&apos;<I>S</I>,14&apos;<I>E</I>,16&apos;<I>E</I>,20&apos;<I>R</I>,21&apos;<I>R</I>,24&apos;<I>S</I>)-2-butan-2-yl-21&apos;,24&apos;-dihydroxy-12&apos;-[(2<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-5-[(2<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11&apos;,13&apos;,22&apos;-tetramethylspiro[2,3-dihydropyran-6,6&apos;-3,7,19-trioxatetracyclo[15.6.1.1<SUP>4,8</SUP>.0<SUP>20,24</SUP>]pentacosa-10,14,16,22-tetraene]-2&apos;-one;(1&apos;<I>R</I>,2<I>R</I>,3<I>S</I>,4&apos;<I>S</I>,6<I>S</I>,8&apos;<I>R</I>,10&apos;<I>E</I>,12&apos;<I>S</I>,13&apos;<I>S</I>,14&apos;<I>E</I>,16&apos;<I>E</I>,20&apos;<I>R</I>,21&apos;<I>R</I>,24&apos;<I>S</I>)-21&apos;,24&apos;-dihydroxy-12&apos;-[(2<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-5-[(2<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11&apos;,13&apos;,22&apos;-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6&apos;-3,7,19-trioxatetracyclo[15.6.1.1<SUP>4,8</SUP>.0<SUP>20,24</SUP>]pentacosa-10,14,16,22-tetraene]-2&apos;-one

>  <PUBCHEM_IUPAC_NAME>
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-3,11',13',22'-tetramethyl-21',24'-bis(oxidanyl)spiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-3,11',13',22'-tetramethyl-21',24'-bis(oxidanyl)-2-propan-2-yl-spiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-2-isopropyl-3,11',13',22'-tetramethyl-spiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-3,11',13',22'-tetramethyl-2-sec-butyl-spiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C48H72O14.C47H70O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38;1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3;11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b13-12+,27-15+,32-14+;12-11+,26-14+,31-13+/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+;25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m00/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
IBSREHMXUMOFBB-MVGRHBATSA-N

>  <PUBCHEM_EXACT_MASS>
1731.972119

>  <PUBCHEM_MOLECULAR_FORMULA>
C95H142O28

>  <PUBCHEM_MOLECULAR_WEIGHT>
1732.1

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C.CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C.C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C=C[C@@H]([C@H](O7)C(C)C)C)O

>  <PUBCHEM_CACTVS_TPSA>
340

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
1730.968764

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
123

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
38

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
42  10  6
102  108  6
104  110  5
35  11  6
115  119  6
117  121  5
38  12  5
79  15  5
92  15  5
84  16  6
93  16  6
106  19  5
94  19  5
107  20  6
97  20  6
96  21  6
98  22  5
112  25  6
113  26  5
114  27  5
116  28  6
31  124  5
32  125  6
33  126  6
34  127  5
39  130  5
36  4  5
43  133  6
45  136  5
50  60  5
56  148  6
57  74  6
59  69  6
29  6  5
60  75  3
62  77  5
30  8  6
82  100  5
87  103  6

$$$$
