146156260
  -OEChem-04292400382D

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 53 55  1  0  0  0  0
 53117  1  0  0  0  0
 54118  1  0  0  0  0
 55119  1  0  0  0  0
 55120  1  0  0  0  0
 56 58  1  0  0  0  0
 56121  1  0  0  0  0
 57 60  1  0  0  0  0
 57123  1  0  0  0  0
 58 61  1  0  0  0  0
 58124  1  0  0  0  0
 59 63  1  0  0  0  0
 59125  1  0  0  0  0
 60 65  1  0  0  0  0
 60126  1  0  0  0  0
 61 64  1  0  0  0  0
 61127  1  0  0  0  0
 62 64  1  0  0  0  0
 62 71  1  0  0  0  0
 62129  1  0  0  0  0
 63 67  1  0  0  0  0
 63130  1  0  0  0  0
 64131  1  0  0  0  0
 65 68  1  0  0  0  0
 65132  1  0  0  0  0
 66 68  1  0  0  0  0
 66 72  1  0  0  0  0
 66133  1  0  0  0  0
 67 70  1  0  0  0  0
 67134  1  0  0  0  0
 68135  1  0  0  0  0
 69 70  1  0  0  0  0
 69 73  1  0  0  0  0
 69137  1  0  0  0  0
 70138  1  0  0  0  0
 71139  1  0  0  0  0
 71140  1  0  0  0  0
 71141  1  0  0  0  0
 72145  1  0  0  0  0
 72146  1  0  0  0  0
 73148  1  0  0  0  0
 73149  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146156260

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1940

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
22

> <PUBCHEM_CACTVS_HBOND_DONOR>
13

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAYIAAAA0aJEiAAAQAGCAAAAAGgAACAAADxSwgAMCCAAABgCAAiBCAAAACAAgIAAACAAAAAgREAIAAQAiQAAFwAAPAAPA4PwPgAAAAAAAAADAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-[[7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[4-hydroxy-6-(hydroxymethyl)-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-[[7,9,13-trimethyl-6-[3-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-6,18-dien-16-yl]oxy]-3-oxanyl]oxy]-6-methyloxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.0<SUP>2,9</SUP>.0<SUP>4,8</SUP>.0<SUP>13,18</SUP>]icosa-6,18-dien-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
2-[4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[6-(hydroxymethyl)-5-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-[[6-[4-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-butyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4-oxidanyl-oxan-3-yl]oxy-6-methyl-oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-hydroxy-6-methylol-5-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-2-[[7,9,13-trimethyl-6-[3-methyl-4-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-6,18-dien-16-yl]oxy]tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C51H82O22/c1-20(19-65-46-40(61)38(59)35(56)30(16-52)69-46)6-9-28-21(2)33-29(68-28)15-27-25-8-7-23-14-24(10-12-50(23,4)26(25)11-13-51(27,33)5)67-49-45(73-47-41(62)37(58)34(55)22(3)66-47)43(64)44(32(18-54)71-49)72-48-42(63)39(60)36(57)31(17-53)70-48/h7,20,22,24-27,29-49,52-64H,6,8-19H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
FTNRXHIYUXAZFP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.5

> <PUBCHEM_EXACT_MASS>
1046.52977424

> <PUBCHEM_MOLECULAR_FORMULA>
C51H82O22

> <PUBCHEM_MOLECULAR_WEIGHT>
1047.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6C(=C(O7)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6C(=C(O7)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
346

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1046.52977424

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
73

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
29

> <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>
58  12  3
60  13  3
61  14  3
63  15  3
64  16  3
65  17  3
67  18  3
68  19  3
43  2  3
47  2  3
70  20  3
23  34  3
24  28  3
25  33  3
26  32  3
27  36  3
30  28  3
31  39  3
49  4  3
56  4  3
48  51  3
57  5  3
53  55  3
52  6  3
62  71  3
66  72  3
69  73  3
54  7  3
59  7  3

$$$$
