118881916
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   11.2850   10.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9679    9.9828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0673    7.9186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
118881916

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2710

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
37

> <PUBCHEM_CACTVS_HBOND_DONOR>
22

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAYAAAAA0aNEiRgAAAADAAAAAGgAACAAAD1SwgAMCCAAABgCIAgDSCAAAAAAgAAAAAAEAAAgRFBIAIQAiQAAFgAAHIAHI6PyPgAAAAAAAAADAAAYAACAAAYAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl] 13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]tetrahydropyran-2-yl]oxy-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
13-[[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-5,9-dimethyl-14-methylene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanecarboxylic acid [3-[[3,5-dihydroxy-6-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0<SUP>1,10</SUP>.0<SUP>4,9</SUP>]hexadecane-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
[3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[6-(hydroxymethyl)-4-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-[4-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl] 13-[6-(hydroxymethyl)-3,4-bis[[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy]-5-oxidanyl-oxan-2-yl]oxy-5,9-dimethyl-14-methylidene-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
13-[5-hydroxy-6-methylol-3,4-bis[(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy]tetrahydropyran-2-yl]oxy-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid [3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methylol-4-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C62H100O37/c1-20-12-61-10-6-28-59(3,29(61)7-11-62(20,19-61)99-57-50(97-54-44(83)40(79)34(73)25(16-66)90-54)48(36(75)27(18-68)92-57)95-53-43(82)39(78)33(72)24(15-65)89-53)8-5-9-60(28,4)58(85)98-56-49(47(35(74)26(17-67)91-56)94-52-42(81)38(77)32(71)23(14-64)88-52)96-55-45(84)46(30(69)21(2)86-55)93-51-41(80)37(76)31(70)22(13-63)87-51/h21-57,63-84H,1,5-19H2,2-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
KTOQMKFUTRIEQB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-7.1

> <PUBCHEM_EXACT_MASS>
1436.5943441

> <PUBCHEM_MOLECULAR_FORMULA>
C62H100O37

> <PUBCHEM_MOLECULAR_WEIGHT>
1437.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C3(CCCC4(C3CCC56C4CCC(C5)(C(=C)C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C3(CCCC4(C3CCC56C4CCC(C5)(C(=C)C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
591

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1436.5943441

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
99

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
41

> <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  1  3
66  12  3
79  12  3
69  14  3
71  15  3
73  18  3
74  19  3
61  2  3
77  20  3
78  22  3
81  23  3
82  24  3
84  26  3
94  26  3
85  27  3
87  28  3
89  30  3
91  31  3
95  34  3
96  35  3
98  36  3
38  44  3
39  45  3
40  52  3
41  47  3
43  42  3
48  55  3
59  5  3
67  5  3
60  6  3
70  6  3
62  65  3
68  72  3
76  83  3
63  8  3
80  88  3
86  92  3
64  9  3
75  9  3
90  93  3
97  99  3

$$$$
