NMPC 669-Beuerenol acetate (5256173)
 OpenBabel01112403283D

 86 90  0  0  1  0  0  0  0  0999 V2000
    0.7077   -0.1746   -0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585    1.7847   -1.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6444   -3.8812    1.7805 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7161   -3.6107    0.7471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2461   -1.2198    1.7258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5831   -0.1698    2.5997 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5992   -3.8636    1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693   -1.9550   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876   -4.4994    2.9753 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.9270    0.5060    1.0253 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1640   -5.2345    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -4.3143    2.5273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6150   -0.6007   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9422    1.6549    1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8039   -5.0069    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    1.0392    1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490   -2.0810    1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430   -1.5668    0.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7446   -0.2279    3.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -1.9252    1.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349   -3.8099    4.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5240   -3.4414    3.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068   -1.8196   -1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0392    0.8038    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2530   -5.9911    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3577   -4.0106    3.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
5256173

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
885

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEgAAIAAOAwPAPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4,4,6<I>a</I>,6<I>b</I>,8<I>a</I>,11,12,14<I>b</I>-octamethyl-2,3,4<I>a</I>,5,7,8,9,10,11,12,12<I>a</I>,13,14,14<I>a</I>-tetradecahydro-1<I>H</I>-picen-3-yl) acetate

>  <PUBCHEM_IUPAC_NAME>
(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-22(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(29)21(20)2/h10,20-21,23,25-27H,11-19H2,1-9H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DTHUXXMWYWKQKX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
9.6

>  <PUBCHEM_EXACT_MASS>
468.396730897

>  <PUBCHEM_MOLECULAR_FORMULA>
C32H52O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
468.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2(CCC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1C)C)C)OC(=O)C)(C)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2(CCC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1C)C)C)OC(=O)C)(C)C)C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.396730897

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

>  <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>
26  1  3
12  29  3
15  22  3
18  30  3
3  17  3
4  20  3
5  12  3
6  25  3
7  14  3
8  27  3

$$$$
