3000469
  -OEChem-04282423292D

 50 53  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
    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  2  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
    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
    8.6434   -0.8252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8465   -0.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8339   -2.3332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6756   -2.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4303   -1.2461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  6  1  1  1  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
 17  5  1  6  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  1  0  0  0
  9 14  1  0  0  0  0
  9 18  1  1  0  0  0
  9 25  1  0  0  0  0
 10 26  1  6  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  6  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  1  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3000469

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
443

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0SIAABIkAAACQAAAAGgAABAAADUSwgAMCCAAABAAAAAAAAAAAAAAAAAAAAAAAAAARAAIAAAAiAAAEAAAGAAHA4PwOgAAAAAAAAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,4S,5R,8S,9R,10S,12R,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,4S,5R,8S,9R,10S,12R,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,4<I>S</I>,5<I>R</I>,8<I>S</I>,9<I>R</I>,10<I>S</I>,12<I>R</I>,13<I>R</I>)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0<SUP>4,13</SUP>.0<SUP>8,13</SUP>]hexadecane

> <PUBCHEM_IUPAC_NAME>
(1R,4S,5R,8S,9R,10S,12R,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,4S,5R,8S,9R,10S,12R,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4S,5R,8S,9R,10S,12R,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16-,17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NLYNIRQVMRLPIQ-XQLAAWPRSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
312.19367399

> <PUBCHEM_MOLECULAR_FORMULA>
C17H28O5

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1C(C2CCC(C3C24C(O1)OC(CC3)(OO4)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCO[C@@H]1[C@@H]([C@@H]2CC[C@H]([C@H]3[C@]24[C@H](O1)O[C@@](CC3)(OO4)C)C)C

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.19367399

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
6  1  5
10  26  6
12  19  6
15  20  5
17  5  6
7  23  5
8  24  5
9  18  5

$$$$
