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 40 95  1  0  0  0  0
 40 96  1  0  0  0  0
 41 97  1  0  0  0  0
 41 98  1  0  0  0  0
 41 99  1  0  0  0  0
 42100  1  0  0  0  0
 42101  1  0  0  0  0
 42102  1  0  0  0  0
 43 44  1  0  0  0  0
 43103  1  0  0  0  0
 43104  1  0  0  0  0
 44105  1  0  0  0  0
 44106  1  0  0  0  0
 45107  1  0  0  0  0
 45108  1  0  0  0  0
 45109  1  0  0  0  0
 46 47  1  0  0  0  0
 46110  1  0  0  0  0
 47111  1  0  0  0  0
 47112  1  0  0  0  0
 49113  1  0  0  0  0
 49114  1  0  0  0  0
 50115  1  0  0  0  0
 50116  1  0  0  0  0
 50117  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 52118  1  0  0  0  0
 52119  1  0  0  0  0
 52120  1  0  0  0  0
 53121  1  0  0  0  0
 53122  1  0  0  0  0
 54 56  1  0  0  0  0
 54124  1  0  0  0  0
 55 57  1  0  0  0  0
 55125  1  0  0  0  0
 56 58  1  0  0  0  0
 56126  1  0  0  0  0
 57 61  1  0  0  0  0
 57127  1  0  0  0  0
 58 60  1  0  0  0  0
 58128  1  0  0  0  0
 59 60  1  0  0  0  0
 59 64  1  0  0  0  0
 59129  1  0  0  0  0
 60130  1  0  0  0  0
 61 63  1  0  0  0  0
 61131  1  0  0  0  0
 62 63  1  0  0  0  0
 62 65  1  0  0  0  0
 62132  1  0  0  0  0
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 64135  1  0  0  0  0
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 65140  1  0  0  0  0
 66 67  1  0  0  0  0
 66145  1  0  0  0  0
 67 68  1  0  0  0  0
 67146  1  0  0  0  0
 68 70  1  0  0  0  0
 68147  1  0  0  0  0
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 69148  1  0  0  0  0
 70149  1  0  0  0  0
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 71152  1  0  0  0  0
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 72154  1  0  0  0  0
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 73156  1  0  0  0  0
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 74157  1  0  0  0  0
 75 76  1  0  0  0  0
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 75158  1  0  0  0  0
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 77161  1  0  0  0  0
 77162  1  0  0  0  0
 77163  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133561692

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2090

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
23

> <PUBCHEM_CACTVS_HBOND_DONOR>
14

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAYAAAAA0aNGiAAAAAGDAAAAAGgAACAAADxSwgAMCCAAABgCIAgDSCAAAAAAgAAAAAAEAAAgREBIAAQAiQAAFgAAHAAHI6PyPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] 8-(hydroxymethyl)-1-isopropenyl-5a,5b,8,11a-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-(1-methylethenyl)-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-2-oxanyl]oxymethyl]-3,4,5-trihydroxy-2-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8-(hydroxymethyl)-5<I>a</I>,5<I>b</I>,8,11<I>a</I>-tetramethyl-1-prop-1-en-2-yl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7<I>a</I>,9,10,11,11<I>b</I>,12,13,13<I>a</I>,13<I>b</I>-hexadecahydrocyclopenta[a]chrysene-3<I>a</I>-carboxylate

> <PUBCHEM_IUPAC_NAME>
[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[6-[[6-(hydroxymethyl)-5-[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] 8-(hydroxymethyl)-9-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-isopropenyl-5a,5b,8,11a-tetramethyl-8-methylol-9-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid [6-[[3,4-dihydroxy-6-methylol-5-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C54H88O23/c1-22(2)24-10-15-54(49(69)77-48-42(67)38(63)35(60)28(74-48)20-70-45-43(68)39(64)44(27(19-56)73-45)76-46-40(65)36(61)33(58)23(3)71-46)17-16-52(6)25(32(24)54)8-9-30-50(4)13-12-31(51(5,21-57)29(50)11-14-53(30,52)7)75-47-41(66)37(62)34(59)26(18-55)72-47/h23-48,55-68H,1,8-21H2,2-7H3

> <PUBCHEM_IUPAC_INCHIKEY>
SAJIUZSFTKLJCY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
1104.57163905

> <PUBCHEM_MOLECULAR_FORMULA>
C54H88O23

> <PUBCHEM_MOLECULAR_WEIGHT>
1105.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(C(O9)CO)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(C(O9)CO)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
374

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1104.57163905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
77

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
31

> <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>
46  1  3
54  1  3
60  10  3
61  11  3
63  12  3
66  14  3
67  16  3
68  17  3
70  18  3
72  18  3
55  2  3
73  21  3
74  22  3
76  23  3
24  41  3
25  42  3
26  33  3
27  35  3
28  45  3
29  39  3
30  36  3
31  48  3
38  50  3
39  51  3
59  64  3
62  65  3
69  71  3
56  7  3
75  77  3
57  8  3
58  9  3

$$$$
