101324725
  -OEChem-04282423542D

106110  0     1  0  0  0  0  0999 V2000
   10.7466   -0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2078    1.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2855    1.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200   -0.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9591    0.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    2.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3559    0.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -0.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3504    0.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6977    0.3065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1588    0.8065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1588    0.8065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6977    0.3065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6200    0.3065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6977    1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466    1.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1588   -0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2855   -0.5025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2078   -0.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2365    0.8065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2365   -0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0455    1.3943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1200   -0.5595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6200    0.3065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0067   -0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    1.1725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4679    1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9410    2.3888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6200   -1.4256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9765   -1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7500    2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6636    2.5698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7681    1.5753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6200    0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -1.4256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0275    2.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -2.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4726    3.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7626    1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -2.2916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6200   -3.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -2.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -0.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7730    0.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3118   -0.4509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3143    1.2417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266    1.9129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9988    2.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2097    1.9255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2878   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7754   -0.1287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7239   -0.9409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6708   -0.8125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -1.0689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9939    0.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3654   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8531   -0.1287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7026    1.3846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123    1.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2690    1.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450   -1.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -0.2305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300    1.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4170   -0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1983   -1.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5964   -0.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0575    1.5660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    2.3472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8782    1.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8762    3.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400   -1.4256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3868   -1.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7849   -2.0432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5661   -1.6452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0967    3.4906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3040    3.4073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5988    3.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.9265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.4256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2796    3.3619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4611    3.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7753    2.2291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831   -2.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300   -2.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6569   -1.9816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300    2.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8370    2.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9742    3.5220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1082    3.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3199    1.9516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5917    2.2758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400   -2.2916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1037    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831   -3.4676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300   -3.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569   -2.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9670    0.9356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    0.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -1.1796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
 16  4  1  1  0  0  0
  4 26  1  0  0  0  0
  5 25  1  0  0  0  0
  5 36  1  0  0  0  0
 29  6  1  1  0  0  0
  6 91  1  0  0  0  0
 36  7  1  1  0  0  0
  7 98  1  0  0  0  0
 38  8  1  6  0  0  0
  8 46  1  0  0  0  0
  9 42  1  0  0  0  0
  9102  1  0  0  0  0
 10 45  1  0  0  0  0
 10106  1  0  0  0  0
 11 45  2  0  0  0  0
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 21 57  1  0  0  0  0
 22 23  1  0  0  0  0
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 26 27  1  0  0  0  0
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 26 64  1  1  0  0  0
 27 29  1  0  0  0  0
 27 37  1  6  0  0  0
 27 65  1  0  0  0  0
 28 67  1  0  0  0  0
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 28 69  1  0  0  0  0
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 37 83  1  0  0  0  0
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 41 92  1  0  0  0  0
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 41 94  1  0  0  0  0
 42 95  1  0  0  0  0
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 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 43 97  1  0  0  0  0
 44 99  1  0  0  0  0
 44100  1  0  0  0  0
 44101  1  0  0  0  0
 46103  1  0  0  0  0
 46104  1  0  0  0  0
 46105  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101324725

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1090

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAASJEgAAkSAAAAAAAAAAAAAAAGgAACAAADVSggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAAREBYAAAAiQAAFIAAHAAHI7PzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-tetrahydropyran-2-yl]-3-methyl-tetrahydrofuran-2-yl]-5-methyl-tetrahydrofuran-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methyl-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-2-oxanyl]-3-methyl-2-oxolanyl]-5-methyl-2-oxolanyl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,4<I>S</I>)-4-[(2<I>S</I>,5<I>R</I>,7<I>S</I>,8<I>R</I>,9<I>S</I>)-7-hydroxy-2-[(2<I>R</I>,5<I>S</I>)-5-[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-5-[(2<I>S</I>,3<I>S</I>,5<I>R</I>,6<I>R</I>)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(hydroxymethyl)-3,5-dimethyl-6-oxidanyl-oxan-2-yl]-3-methyl-oxolan-2-yl]-5-methyl-oxolan-2-yl]-2,8-dimethyl-7-oxidanyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methyl-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-methylol-tetrahydropyran-2-yl]-3-methyl-tetrahydrofuran-2-yl]-5-methyl-tetrahydrofuran-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methyl-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H60O11/c1-18-14-20(3)35(40,17-36)45-27(18)25-15-19(2)30(42-25)33(8)11-10-26(43-33)32(7)12-13-34(46-32)16-24(37)21(4)29(44-34)22(5)28(41-9)23(6)31(38)39/h18-30,36-37,40H,10-17H2,1-9H3,(H,38,39)/t18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28+,29-,30+,32-,33-,34+,35-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZXLUKLZKZXJEFX-WALYMESLSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
656.41356273

> <PUBCHEM_MOLECULAR_FORMULA>
C35H60O11

> <PUBCHEM_MOLECULAR_WEIGHT>
656.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C(C(C)C(=O)O)OC)C)O)C)C)C)(CO)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)[C@H]([C@H](C)C(=O)O)OC)C)O)C)C)C)(CO)O)C

> <PUBCHEM_CACTVS_TPSA>
153

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
656.41356273

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
17

> <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>
12  28  6
13  30  5
14  47  6
15  48  5
20  33  6
22  58  6
25  63  5
26  64  5
27  37  6
31  39  5
32  40  5
35  41  5
16  4  5
43  44  6
29  6  5
36  7  5
38  8  6

$$$$
