101135270
  -OEChem-06252205222D

107111  0     1  0  0  0  0  0999 V2000
    4.1593    1.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    6.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3210   -3.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0530   -1.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889   -3.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8568   -5.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8568   -2.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0948    2.3783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7842    1.4278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4270    3.1226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.0889    2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7410    3.6808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.7658    4.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4055    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889   -0.1558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6848    3.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762    4.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9478    4.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    5.2628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 40  3  1  1  0  0  0
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 41  6  1  6  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
101135270

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1110

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAAD1SwgAMCCAAABgCAAiBCAAAAAAAgAAAACAAAAAgREAIAAQAiQAAFwAAPAAPA4PwPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H62O9/c1-19(9-14-27(33(4,5)43)45-31-30(42)29(41)28(40)23(18-37)44-31)20-15-16-34(6)24-12-10-21-22(11-13-25(38)32(21,2)3)36(24,8)26(39)17-35(20,34)7/h10,19-20,22-31,37-43H,9,11-18H2,1-8H3/t19-,20-,22-,23-,24+,25+,26-,27-,28-,29+,30-,31+,34+,35-,36+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UNCMRQFSKAVFQU-QZGPORMMSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
638.43938355

> <PUBCHEM_MOLECULAR_FORMULA>
C36H62O9

> <PUBCHEM_MOLECULAR_WEIGHT>
638.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CC(C4(C3CC=C5C4CCC(C5(C)C)O)C)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H]2CC[C@@]3([C@@]2(C[C@H]([C@@]4([C@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)C)O)C)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>
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>
17  1  5
10  21  5
11  22  6
12  46  6
13  25  6
14  47  5
18  53  5
30  2  6
23  32  5
36  3  6
40  3  5
43  45  5
41  6  6
42  7  5
44  8  6

$$$$
