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 61135  1  0  0  0  0
 62 63  1  0  0  0  0
 62138  1  0  0  0  0
 63 65  1  0  0  0  0
 63140  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  1  0  0  0
 64141  1  0  0  0  0
 65142  1  0  0  0  0
 66144  1  0  0  0  0
 66145  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
137918167

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1680

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAYAAAAA0aJECAAAAAGCAAAAAGgAACAAAD1SwgAMCCAAABgCAAiBCAAAAAAAgAAAACAAAAAgREAIAAQAiQAAFwAAPAAPA4PwPgAAAAAAAAADAAAQAADAAAQAACAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C48H82O18/c1-22(9-13-31(45(4,5)60)65-43-40(37(57)34(54)28(21-51)63-43)66-42-39(59)36(56)33(53)27(20-50)62-42)23-15-16-48(8)29-12-10-24-25(46(29,6)17-18-47(23,48)7)11-14-30(44(24,2)3)64-41-38(58)35(55)32(52)26(19-49)61-41/h10,22-23,25-43,49-60H,9,11-21H2,1-8H3/t22?,23?,25?,26-,27-,28-,29?,30?,31?,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,46?,47?,48?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VBXCGAFICHYWFL-IFXIQZSYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
946.55011576

> <PUBCHEM_MOLECULAR_FORMULA>
C48H82O18

> <PUBCHEM_MOLECULAR_WEIGHT>
947.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)C3CCC4(C3(CCC5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC(C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3CCC4(C3(CCC5(C4CC=C6C5CCC(C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
298

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
946.55011576

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
66

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

> <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  3
46  1  6
57  11  5
59  12  6
62  15  6
63  16  5
65  17  6
19  30  3
54  2  5
20  31  3
21  29  3
22  34  3
23  28  3
27  35  3
32  41  3
45  44  3
48  5  5
52  56  6
58  60  5
49  6  6
64  66  5
53  8  5
55  9  6
61  9  5

$$$$
