NMPC 1613-α-amyrin acetate (293754)
 OpenBabel01112407183D

 86 90  0  0  1  0  0  0  0  0999 V2000
    0.4427    1.3310   -9.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    2.6049  -10.9081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    5.3170   -4.3479 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0699    4.1340   -4.9605 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1419    4.2927   -6.5059 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7238    4.4356   -3.2364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2902    3.9089   -6.7035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7845    6.1236   -4.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0532    2.8704   -3.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    2.0907   -3.8191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9136    5.4034   -5.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    2.6814   -7.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177    2.7230   -3.0984 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1595    4.9462   -2.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    2.7905   -4.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530    3.6271   -6.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    3.8476   -2.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    6.3020   -5.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    2.0858   -4.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    2.4317   -8.4628 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0957    0.9797   -4.8319 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1958    5.5503   -7.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547    4.5433   -1.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776    2.2693   -7.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471    1.4410   -2.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190   -0.3769   -4.1354 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6704   -0.1014   -2.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828    1.3201   -7.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249    2.8430   -8.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474    3.4329   -4.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    1.0949   -6.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601   -1.5839   -4.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393    1.6500  -10.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    0.9038   -9.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503    4.2654   -4.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179    3.3005   -5.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    6.0659   -3.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558    7.1901   -4.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786    1.3997   -3.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420    5.1515   -5.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683    6.2256   -6.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039    5.8132   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    5.3301   -3.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    2.9585   -3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605    2.1538   -4.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    3.6332   -6.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049    4.1700   -7.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    3.4268   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165    4.3370   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737    6.9709   -4.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    5.8044   -5.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    7.0077   -5.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469    1.0192   -4.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    3.3290   -9.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    1.0928   -4.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    6.2582   -7.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    5.1865   -8.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253    6.1114   -7.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    3.6152   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    5.3412   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    4.8147   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772    1.5813   -6.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    1.8531   -7.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2365    1.4805   -2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153    1.5281   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -0.6467   -4.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5334   -0.7627   -2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -0.4221   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    1.3161   -6.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5749    0.4732   -7.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    1.0670   -6.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453    2.9255   -8.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    3.7084   -9.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933    1.9546   -9.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160    4.2088   -4.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3119    3.8787   -3.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8383    2.8036   -4.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868    1.8444   -6.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166    1.4324   -6.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545    0.1464   -6.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393   -2.5235   -4.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595   -1.6669   -5.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534   -1.5532   -4.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987    1.5297   -9.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879   -0.0038   -9.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    0.5726  -10.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 33  1  0  0  0  0
  2 33  2  0  0  0  0
  3  4  1  6  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  6  0  0  0
  4 15  1  0  0  0  0
  4 35  1  0  0  0  0
  5  7  1  6  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  6  3  1  6  0  0  0
  6  9  1  0  0  0  0
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  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  2  0  0  0  0
 10 13  1  1  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
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 16 24  1  0  0  0  0
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 20 24  1  0  0  0  0
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 25 27  1  0  0  0  0
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M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
293754

>  <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,5,6,7,8,9,10,11,12,12a,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,5,6,7,8,9,10,11,12,12a,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>,5,6,7,8,9,10,11,12,12<I>a</I>,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,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) acetate

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

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

>  <PUBCHEM_IUPAC_INCHIKEY>
UDXDFWBZZQHDRO-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(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)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>
20  1  3
13  30  3
21  31  3
26  32  3
3  18  3
4  15  3
5  22  3
6  23  3
7  11  3
10  9  3

$$$$
