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 60126  1  0  0  0  0
 61 64  1  0  0  0  0
 61127  1  0  0  0  0
 62130  1  0  0  0  0
 62131  1  0  0  0  0
 62132  1  0  0  0  0
 63133  1  0  0  0  0
 63134  1  0  0  0  0
 63135  1  0  0  0  0
 64 65  1  0  0  0  0
 64138  1  0  0  0  0
 65 67  1  0  0  0  0
 65141  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  1  0  0  0
 66142  1  0  0  0  0
 67143  1  0  0  0  0
 68146  1  0  0  0  0
 68147  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
165359445

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1740

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

> <PUBCHEM_CACTVS_HBOND_DONOR>
13

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAYAAAAA0aNECAAAAAGDAAAAAGgAADAAAD1SwgAMCCAAABgCAACBCAAAAAAAgAAAICAAAAAgRFAIAAQAiUAAFwAAPAAPA4PwPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(1S)-5-hydroperoxy-1,5-dimethyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hex-3-enyl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-6-hydroperoxy-6-methyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]hept-4-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[[(3<I>S</I>,5<I>R</I>,8<I>R</I>,9<I>R</I>,10<I>R</I>,12<I>R</I>,13<I>R</I>,14<I>R</I>,17<I>S</I>)-17-[(2<I>S</I>)-6-hydroperoxy-6-methyl-2-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-6-hydroperoxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-6-(dioxidanyl)-2-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-methyl-hept-4-en-2-yl]-4,4,8,10,14-pentamethyl-12-oxidanyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(1S)-5-hydroperoxy-1,5-dimethyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hex-3-enyl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C48H82O20/c1-43(2,68-61)13-9-14-48(8,67-41-38(60)35(57)32(54)25(20-50)63-41)22-10-16-47(7)30(22)23(52)18-28-45(5)15-12-29(44(3,4)27(45)11-17-46(28,47)6)65-42-39(36(58)33(55)26(21-51)64-42)66-40-37(59)34(56)31(53)24(19-49)62-40/h9,13,22-42,49-61H,10-12,14-21H2,1-8H3/t22-,23+,24+,25+,26+,27-,28+,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,45-,46+,47+,48-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QIJZJJDYRMOHTP-PODDPFJCSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
978.53994500

> <PUBCHEM_MOLECULAR_FORMULA>
C48H82O20

> <PUBCHEM_MOLECULAR_WEIGHT>
979.2

> <PUBCHEM_SMILES>
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(CC=CC(C)(C)OO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(CC=CC(C)(C)OO)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(CC=CC(C)(C)OO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
328

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
978.53994500

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
68

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
25

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
30  1  5
56  10  6
57  11  5
64  17  6
65  18  5
67  19  6
39  2  5
46  2  5
21  36  5
22  37  6
23  69  6
24  38  5
25  70  5
26  71  6
29  76  6
40  3  5
47  3  6
48  51  1
54  59  5
55  60  6
49  6  6
61  6  5
66  68  5
50  7  5
52  8  5
53  9  6

$$$$
