441893
  -OEChem-09272320492D

 73 78  0     1  0  0  0  0  0999 V2000
    5.5954   -2.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3882    2.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0027    2.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628   -0.2898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5288   -0.7898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9258   -0.9569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3948   -0.2898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3309   -1.8647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3948    0.7102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3196   -1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628    0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9434   -1.0636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5288    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2888    1.2449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7396   -2.0305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7968    0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2888   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1949    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637    2.3296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2723   -0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359   -3.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1949   -0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4189    1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1386    1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1949    2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1386    2.3512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7227   -3.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.8456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0169   -1.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2158   -1.2903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777   -0.1814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3187   -2.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8842   -1.2942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2529    2.9495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562    0.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126   -0.7382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2544   -2.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8796    2.0440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3477    0.6826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7495    1.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7903    3.3563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1351    2.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5409    2.5467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
 16  1  1  1  0  0  0
  2 16  1  0  0  0  0
  2 30  1  0  0  0  0
 20  3  1  6  0  0  0
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 27  4  1  6  0  0  0
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 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 24  1  6  0  0  0
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 18 47  1  0  0  0  0
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 20 26  1  0  0  0  0
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 22 53  1  0  0  0  0
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 23 55  1  0  0  0  0
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 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
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 25 60  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  1  0  0  0
 29 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
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 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441893

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
779

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAaIAAAA0YIEAAAASAGCAAAAAGgAACAAADxSggAICCAAABgCAAiBCAAAAAAAgAAAACAAAAAgQEAIAAQAiQAAFwAAMAAPA4PwPgAAAAAAAAADAAAQQADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-tetrahydropyran]-14,16-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicos-18-ene-6,2'-oxane]-14,16-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>,4<I>S</I>,5&apos;<I>R</I>,6<I>R</I>,7<I>S</I>,8<I>R</I>,9<I>S</I>,12<I>S</I>,13<I>R</I>,14<I>R</I>,16<I>R</I>)-5&apos;,7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0<SUP>2,9</SUP>.0<SUP>4,8</SUP>.0<SUP>13,18</SUP>]icos-18-ene-6,2&apos;-oxane]-14,16-diol

> <PUBCHEM_IUPAC_NAME>
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicos-18-ene-6,2'-tetrahydropyran]-14,16-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QMQIQBOGXYYATH-IDABPMKMSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
430.30830982

> <PUBCHEM_MOLECULAR_FORMULA>
C27H42O4

> <PUBCHEM_MOLECULAR_WEIGHT>
430.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)O)C)C)C)OC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)C)OC1

> <PUBCHEM_CACTVS_TPSA>
58.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.30830982

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <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>
16  1  5
10  36  5
13  21  5
15  24  6
29  31  5
20  3  6
27  4  6
5  17  6
6  32  5
7  33  5
8  34  6
9  35  5

$$$$