225766
  -OEChem-04292400312D

 79 84  0     1  0  0  0  0  0999 V2000
    5.5954   -2.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300   -1.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0027    2.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1309    3.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628   -0.7524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5288   -1.2524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3948   -0.7524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9258   -1.4195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3948    0.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3309   -2.3273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2888    0.7822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3196   -2.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5288    0.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9434   -1.5262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1949    0.2684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2888   -1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -2.4932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1949   -0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968   -0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637    1.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1386    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4189    1.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1949    2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359   -3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1386    1.8886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7227   -3.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -3.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9989    3.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8630    3.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3448   -1.6880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8842   -1.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1131    0.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8562   -0.3251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1351    2.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3984   -2.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2527   -4.2819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
 18  1  1  1  0  0  0
  2 18  1  0  0  0  0
  2 29  1  0  0  0  0
 27  3  1  6  0  0  0
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 14 44  1  0  0  0  0
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 15 25  1  1  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 46  1  6  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 26  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 24  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 27  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 27  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 28  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 30  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 30  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 31  1  1  0  0  0
 30 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 33  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
225766

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
797

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAaIAAAA0YMEAAAASAGDAAAAAGgAAAAAADxSggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAQAAIAAAAiAAAEAAAEAAHA4PwPgAAAAAAAAADAAAYAACAAAYAADAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-16-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicosane-6,2'-oxane]yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</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>S</I>,16<I>S</I>,18<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>]icosane-6,2&apos;-oxane]-16-yl] acetate

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicosane-6,2'-tetrahydropyran]-16-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H46O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h17-18,20-26H,6-16H2,1-5H3/t17-,18+,20-,21+,22-,23+,24+,25+,26+,27+,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LVRAKYNQYKVPIK-BSPYNPCNSA-N

> <PUBCHEM_XLOGP3_AA>
7.1

> <PUBCHEM_EXACT_MASS>
458.33960994

> <PUBCHEM_MOLECULAR_FORMULA>
C29H46O4

> <PUBCHEM_MOLECULAR_WEIGHT>
458.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC(=O)C)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[C@H]6[C@@]5(CC[C@@H](C6)OC(=O)C)C)C)C)OC1

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.33960994

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
18  1  5
10  38  5
11  23  6
15  25  5
16  46  6
27  3  6
30  31  5
5  20  6
6  34  5
7  35  6
8  36  5
9  37  5

$$$$
