85067758
  -OEChem-06252205522D

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M  END
> <PUBCHEM_COMPOUND_CID>
85067758

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1710

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAaJEiAA0aNECAAAAAGjQAAAAGgAACAAAD1SwgAMCCAAABgCAAiBCAAAAAAAgAAAACAAAAAgREAIAAQAiQAAFwAAPAAPA4PwPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-1-[3,4-dihydroxy-5-[[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]tetrahydrofuran-2-yl]ethoxy]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxy]-1-[3,4-dihydroxy-5-[[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-2-oxolanyl]ethoxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-[3,4-dihydroxy-5-[[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.0<SUP>1,14</SUP>.0<SUP>2,11</SUP>.0<SUP>5,10</SUP>.0<SUP>15,20</SUP>]tricosan-7-yl]oxy]oxolan-2-yl]ethoxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
2-[2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-[3,4-dihydroxy-5-[[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxolan-2-yl]ethoxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1-[3,4-bis(oxidanyl)-5-[[2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-16-oxidanyl-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxolan-2-yl]-2-[5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-ethoxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[1-[3,4-dihydroxy-5-[[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]tetrahydrofuran-2-yl]-2-(3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl)oxy-ethoxy]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C46H74O17/c1-21(2)14-22-16-58-46-19-45(20-59-46)23(37(46)44(22,7)55)8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,45)6)62-40-35(54)32(51)36(63-40)26(61-38-33(52)30(49)24(48)17-56-38)18-57-39-34(53)31(50)25(15-47)60-39/h14,22-40,47-55H,8-13,15-20H2,1-7H3

> <PUBCHEM_IUPAC_INCHIKEY>
MOTXTNHNHWTPDJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
898.49260089

> <PUBCHEM_MOLECULAR_FORMULA>
C46H74O17

> <PUBCHEM_MOLECULAR_WEIGHT>
899.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC1COC23CC4(CO2)C(C3C1(C)O)CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(O7)C(COC8C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CC1COC23CC4(CO2)C(C3C1(C)O)CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(O7)C(COC8C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
256

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
898.49260089

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
63

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
24

> <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>
55  12  3
57  13  3
58  14  3
60  15  3
61  16  3
18  24  3
19  33  3
20  27  3
21  30  3
22  31  3
23  24  3
25  37  3
29  32  3
31  3  3
36  44  3
38  4  3
45  4  3
51  5  3
52  53  3
47  6  3
62  63  3
50  7  3
54  8  3
56  9  3

$$$$
