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 67140  1  0  0  0  0
 68142  1  0  0  0  0
 68143  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133561677

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1850

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

> <PUBCHEM_CACTVS_HBOND_DONOR>
13

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aNGCAAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAACAEAAAgREBIAAQAiQAAFgAAPAAPI6PyPgAAAAAAAAADAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [3-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6<I>a</I>,6<I>b</I>,9,12<I>a</I>-hexamethyl-1,3,4,5,6,6<I>a</I>,7,8,8<I>a</I>,10,11,12,13,14<I>b</I>-tetradecahydropicene-4<I>a</I>-carboxylate

> <PUBCHEM_IUPAC_NAME>
[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[6-(hydroxymethyl)-3-[6-(hydroxymethyl)-3-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,11-bis(oxidanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10,11-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [3-[4,5-dihydroxy-6-methylol-3-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C48H78O20/c1-43(2)11-13-48(14-12-46(5)21(22(48)15-43)7-8-28-44(3)16-23(53)38(61)45(4,20-52)27(44)9-10-47(28,46)6)42(62)68-41-37(34(59)31(56)26(19-51)65-41)67-40-36(33(58)30(55)25(18-50)64-40)66-39-35(60)32(57)29(54)24(17-49)63-39/h7,22-41,49-61H,8-20H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
LWWZFELTQYQSAN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
974.50864487

> <PUBCHEM_MOLECULAR_FORMULA>
C48H78O20

> <PUBCHEM_MOLECULAR_WEIGHT>
975.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C

> <PUBCHEM_CACTVS_TPSA>
335

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
974.50864487

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
68

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
25

> <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>
37  1  3
58  12  3
63  12  3
59  13  3
61  14  3
64  17  3
65  18  3
67  19  3
38  2  3
21  35  3
22  32  3
23  39  3
24  41  3
25  28  3
27  46  3
31  42  3
34  48  3
51  4  3
54  56  3
60  62  3
66  68  3
52  7  3
57  7  3
53  8  3
55  9  3

$$$$
