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 67143  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162343335

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1820

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aNGCAAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAACAEAAAgREBIAAQAiQAAFgAAPAAPI6PyPgAAAAAAAAADAAAYAADCAAAAAAAAAAA==

> <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] (1R,4aR,6aR,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,4aR,6aR,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-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] (1<I>R</I>,4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>b</I><I>R</I>,9<I>R</I>,10<I>R</I>,11<I>R</I>,12<I>a</I><I>R</I>)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6<I>a</I>,6<I>b</I>,9,12<I>a</I>-hexamethyl-4,5,6,6<I>a</I>,7,8,8<I>a</I>,10,11,12,13,14,14<I>a</I>,14<I>b</I>-tetradecahydro-1<I>H</I>-picene-4<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] (1R,4aR,6aR,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-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] (1R,4aR,6aR,6bR,9R,10R,11R,12aR)-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10,11-bis(oxidanyl)-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4aR,6aR,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-methylol-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-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/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h10,21-42,49-60H,8-9,11-19H2,1-7H3/t21-,22?,23?,24+,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39-,40?,41?,42?,44-,45-,46+,47+,48-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ATNAJMVRCNQHAG-IYNHNYAGSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
958.51373025

> <PUBCHEM_MOLECULAR_FORMULA>
C48H78O19

> <PUBCHEM_MOLECULAR_WEIGHT>
959.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2C3CCC4C(C3(CCC2(CC=C1C)C(=O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)O)O)O)O)C)(CCC8C4(CC(C(C8(C)CO)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C2C3CCC4[C@]([C@@]3(CC[C@]2(CC=C1C)C(=O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)O)O)O)O)C)(CCC8[C@@]4(C[C@H]([C@@H]([C@@]8(C)CO)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
315

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
958.51373025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
67

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
19

> <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>
39  1  5
56  10  3
57  12  3
58  13  3
60  14  3
62  14  3
63  17  3
64  18  3
66  19  3
41  2  6
20  36  5
21  37  6
22  28  3
23  38  5
24  29  3
25  31  3
27  40  3
32  45  5
33  44  5
50  4  3
53  55  3
59  61  3
65  67  3
51  7  3
52  8  3
54  9  3

$$$$
