44457076
  -OEChem-04262405502D

 55 58  0     1  0  0  0  0  0999 V2000
    4.3177    0.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7899    1.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870   -0.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4004   -1.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335   -0.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7186   -1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8855   -2.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -0.2988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7655    0.1351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7603   -1.3362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8959   -0.4383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5674    0.1351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9042   -1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389   -1.8668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5430    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -1.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    1.8919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1664    1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5237   -1.3465    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330   -2.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    2.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553   -1.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1321   -1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9870   -1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8637   -1.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996    0.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870   -2.1858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -0.7826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8780   -0.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436   -2.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -2.3712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762   -2.1762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    1.5948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    0.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491   -1.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963   -2.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044    2.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    2.1609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329   -1.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    0.5614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    0.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -0.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130   -2.8632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6294   -3.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530   -2.8704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934    2.7288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5269    3.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7845    3.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7440   -2.2732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5409   -2.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3750   -0.7873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5782   -0.8047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2622   -1.5312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  9  1  1  1  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 24  2  0  0  0  0
  7 27  1  0  0  0  0
  7 55  1  0  0  0  0
  8 27  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  1  0  0  0
 12 17  1  0  0  0  0
 12 21  1  1  0  0  0
 12 30  1  0  0  0  0
 13 31  1  6  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  6  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  1  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44457076

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
623

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0SIAABIkAAACQAAAAGgAADAAADUSwgAMCCAAABgAIAACQCAAAAAAAAAAAAAEAAAARABIAAAAiQAAEAAAGAAHD4PwOgAAAAAAAAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-oxo-4-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-oxo-4-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-oxo-4-[[(1<I>R</I>,4<I>S</I>,5<I>R</I>,8<I>S</I>,9<I>R</I>,12<I>R</I>,13<I>R</I>)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0<SUP>4,13</SUP>.0<SUP>8,13</SUP>]hexadecan-10-yl]oxy]butanoic acid

> <PUBCHEM_IUPAC_NAME>
4-oxo-4-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanylidene-4-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-keto-4-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16?,17-,18-,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FIHJKUPKCHIPAT-VLEZZGQOSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
384.17841785

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O8

> <PUBCHEM_MOLECULAR_WEIGHT>
384.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@H]2[C@H](C(O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.17841785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9  1  5
10  28  5
11  29  5
12  21  5
13  31  6
15  22  6
18  23  5
20  5  3

$$$$