102471598
  -OEChem-04282423502D

107111  0     1  0  0  0  0  0999 V2000
    8.5581   -2.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6585    2.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2031   -1.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260   -2.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5581   -4.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260   -5.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -4.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2280   -3.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350    5.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6701   -0.1248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5342    0.3786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8021    0.3719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.7983    1.3719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.6580   -1.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5581   -1.6906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6624    1.8752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8571    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3957   -1.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8509    1.6730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3708    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302   -0.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4637   -0.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4345    0.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3332   -1.1663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3207   -0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8957   -2.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6921   -3.1906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2015    3.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9600   -4.1906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2636    3.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -2.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    4.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986    5.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33  1  1  1  0  0  0
 19  2  1  6  0  0  0
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 28  3  1  6  0  0  0
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 40  7  1  6  0  0  0
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 44100  1  0  0  0  0
 44101  1  0  0  0  0
 44102  1  0  0  0  0
 45103  1  0  0  0  0
 45104  1  0  0  0  0
 45105  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102471598

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1110

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDAAAAAGgAACAAAD1SwgAMCCAAABgCAAiBCAAAAAAAgAAAACAAAAAgREAIAAQAiQAAFgAAPAAPA4PwPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H62O9/c1-19(10-9-13-32(2,3)43)20-11-15-35(7)26(20)21(38)16-24-34(6)14-12-25(39)33(4,5)30(34)22(17-36(24,35)8)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/b19-10+/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,34-,35-,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SLPPUMWTJMNBCW-SZHHNJADSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
638.43938355

> <PUBCHEM_MOLECULAR_FORMULA>
C36H62O9

> <PUBCHEM_MOLECULAR_WEIGHT>
638.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(C)(C)O)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\CCC(C)(C)O)/[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C

> <PUBCHEM_CACTVS_TPSA>
160

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
638.43938355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
18  1  5
33  1  5
10  25  6
11  46  5
12  26  5
13  27  6
14  47  6
15  48  5
19  2  6
22  32  6
28  3  6
39  42  5
36  5  6
38  6  5
40  7  6

$$$$
