NMPC 585-Amyrin trimethylsilyl ether (612816)
 OpenBabel01112402203D

 93 97  0  0  1  0  0  0  0  0999 V2000
    1.7071    1.6064    1.0030 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.8073    2.8041    0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    3.2272   -2.9452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3140    3.1038   -1.0333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6122    3.5329   -1.2285 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1808    2.2677   -3.1109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6803    5.0120   -1.4965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0451    4.6191   -3.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    0.7993   -1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995    5.2942   -2.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015    4.8089   -1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102   -0.3121   -2.1474 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3583   -0.2772   -3.4662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7570    1.5420    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    1.4668   -4.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118    2.1241   -1.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556    1.0665   -4.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285    2.3989   -4.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    2.9204   -1.0748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3710    0.5368   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034    3.5597    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    1.5456   -1.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    3.4863   -3.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -1.9197   -1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.5659   -3.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -2.1935   -0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859   -1.2165   -1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    5.8556   -2.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660    5.4644    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198   -1.2775   -4.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084   -3.5919   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871   -2.0059    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840    1.2707    2.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431    1.9573    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   -0.0546    1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    3.7898   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054    5.7748   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    5.3408   -4.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    4.4879   -4.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    6.3573   -3.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849    4.8412   -3.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833    0.1656   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217    1.8993    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110    0.8859    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    2.0566   -5.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6072    3.9440   -2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262    3.3832   -4.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    4.1871   -4.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842   -2.3326   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -2.5586   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865   -1.1712   -3.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120    0.3978   -2.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -1.6759   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715   -0.4459   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295    6.8552   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0965    5.7682   -3.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8427    5.3458    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8552   -0.9613   -5.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903   -2.2998   -4.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -3.6828    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054   -4.4243   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028   -3.7501   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956   -2.2504    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526   -0.9703    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920   -2.6250    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    0.3467    2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056    2.0198    3.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104    0.9890    3.5447 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>
612816

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
893

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8IAgAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEgAAIAAOAwPAPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy-trimethyl-silane

>  <PUBCHEM_IUPAC_CAS_NAME>
(4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy-trimethylsilane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4,4,6<I>a</I>,6<I>b</I>,8<I>a</I>,11,11,14<I>b</I>-octamethyl-1,2,3,4<I>a</I>,5,6,7,8,9,10,12,12<I>a</I>,14,14<I>a</I>-tetradecahydropicen-3-yl)oxy-trimethylsilane

>  <PUBCHEM_IUPAC_NAME>
(4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy-trimethylsilane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy-trimethyl-silane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy-trimethyl-silane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H58OSi/c1-28(2)18-19-30(5)20-21-32(7)23(24(30)22-28)12-13-26-31(6)16-15-27(34-35(9,10)11)29(3,4)25(31)14-17-33(26,32)8/h12,24-27H,13-22H2,1-11H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DTNMLCLEKOLKGE-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
498.42569300

>  <PUBCHEM_MOLECULAR_FORMULA>
C33H58OSi

>  <PUBCHEM_MOLECULAR_WEIGHT>
498.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O[Si](C)(C)C)C)C)C2C1)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O[Si](C)(C)C)C)C)C2C1)C)C)C

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
498.42569300

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
35

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

>  <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>
12  24  3
13  30  3
19  2  3
3  18  3
4  14  3
5  21  3
6  23  3
7  10  3

$$$$
