NMPC 1585-Urs-12-en-24-oic acid, 3-oxo-, methyl ester (612822)
 OpenBabel01112407163D

 82 86  0  0  1  0  0  0  0  0999 V2000
    2.1384   -2.5030   -4.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -1.8745   -6.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921   -0.5749   -7.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    2.9647   -2.7084 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5571    2.6586   -1.0811 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6814    2.3525   -2.7250 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5769    1.2859   -3.9062 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9582    1.1446   -5.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4437    1.0921   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7022    0.1428   -0.7241 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0710    3.3658   -4.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8310    0.8080    0.0559 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8340    3.0969   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185    2.2739   -5.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    1.4639   -1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3086    2.0628    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343    0.3513   -3.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -0.6492   -5.6701 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6704    4.5089   -2.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5657   -1.0631   -1.5412 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1613    0.6635   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    3.4389   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3386   -0.3392    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.5661   -4.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -2.3314   -0.6790 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6496   -1.0830   -3.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023   -1.8794    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9279    1.3500   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996   -1.4537   -4.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059   -1.2285   -6.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663   -1.1025   -3.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423   -0.9856   -6.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417   -3.5823   -1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737   -1.3739   -5.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013    3.2028   -2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    1.4410   -6.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1747   -0.4915    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    3.9471   -4.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    4.0756   -4.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6249    3.3984   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337    2.8439   -6.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272    1.9085   -5.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323    2.0684   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5056    1.8218    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054    2.5073    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882    0.8062   -2.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969    0.3843   -4.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465    5.0026   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781    4.4908   -2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343    5.2611   -3.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938   -0.9057   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -0.3596   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    2.8314    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    4.3837    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317    3.7724   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4321   -0.3057    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802   -0.1116    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593    2.5476   -4.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899    0.9094   -4.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820    1.7648   -3.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -2.6375   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606   -1.3311   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088   -1.6119   -3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7229   -2.5144    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   -2.1045    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4494    1.7997   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5470    2.1067   -0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6303    0.6211   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756   -2.3194   -6.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.0195   -7.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2057   -0.9044   -5.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4657   -0.5834   -3.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0715   -0.6587   -3.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362   -2.1324   -3.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073   -4.4586   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0809   -3.8351   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3197   -3.4792   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -1.4074   -4.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -0.3690   -5.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 26  1  0  0  0  0
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M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
612822

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
935

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAAAAAADwSAgAICCAAABACIAqDSCAAAAAAgAAAACAEAAAgAABYIAQAAAAAEoAAIAAOIyPCPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4,6a,6b,8a,11,12,14b-heptamethyl-3-oxo-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicene-4-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
4,6a,6b,8a,11,12,14b-heptamethyl-3-oxo-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4,6<I>a</I>,6<I>b</I>,8<I>a</I>,11,12,14<I>b</I>-heptamethyl-3-oxo-1,2,4<I>a</I>,5,6,7,8,9,10,11,12,12<I>a</I>,14,14<I>a</I>-tetradecahydropicene-4-carboxylate

>  <PUBCHEM_IUPAC_NAME>
methyl 4,6a,6b,8a,11,12,14b-heptamethyl-3-oxo-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicene-4-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4,6a,6b,8a,11,12,14b-heptamethyl-3-oxidanylidene-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicene-4-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-keto-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H48O3/c1-19-11-14-27(3)17-18-29(5)21(25(27)20(19)2)9-10-22-28(4)15-13-24(32)31(7,26(33)34-8)23(28)12-16-30(22,29)6/h9,19-20,22-23,25H,10-18H2,1-8H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DWWPSRGTSZHWME-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8.2

>  <PUBCHEM_EXACT_MASS>
468.36034539

>  <PUBCHEM_MOLECULAR_FORMULA>
C31H48O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
468.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C(=O)OC)C)C)C2C1C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C(=O)OC)C)C)C2C1C)C)C

>  <PUBCHEM_CACTVS_TPSA>
43.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.36034539

>  <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>
12  28  3
18  30  3
20  31  3
25  33  3
4  19  3
5  22  3
6  15  3
7  24  3
8  14  3
10  9  3

$$$$
