NMPC 461-6,7-Epoxypregn-4-ene-9,11,18-triol-3,20-dione, 11,18-diacetate (539836)
 OpenBabel01112401483D

 65 69  0  0  1  0  0  0  0  0999 V2000
    2.8565    0.4557   -0.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    1.3406   -4.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2487    0.5239   -3.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    6.2883   -1.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -4.6229   -2.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5115    1.7736   -7.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.2907   -5.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    1.6028   -2.8514 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3934    0.9682   -4.4345 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5262    3.0950   -2.4430 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1243    3.3280   -3.7745 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2754    1.1508   -1.9928 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5317   -0.7065   -4.3962 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3317   -0.3381   -1.8967 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3290    1.7669   -5.5549 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7162    3.1597   -5.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523    5.0405   -3.3430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0640    4.2210   -2.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -1.1281   -2.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    5.4927   -3.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8397   -1.6119   -4.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354    2.0376   -3.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -1.1441   -5.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502   -2.3779   -2.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    5.6819   -1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -3.1430   -4.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178   -3.4776   -3.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140    5.5652   -0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    2.0695   -6.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372   -0.4072   -4.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492    2.5897   -5.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323   -1.7328   -3.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192    0.9598   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805    3.6013   -1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    1.7187   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843   -0.8250   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2453    3.8800   -5.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024    5.4407   -4.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647    3.9487   -3.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0454    6.4630   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    5.4793   -4.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301   -1.4169   -3.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175   -1.4607   -5.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632    2.0937   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    2.3200   -3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -0.4550   -6.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -1.1331   -6.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -2.1233   -5.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3056   -3.7871   -4.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -3.4601   -5.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7573    4.5174   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    6.0616    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11  9  1  1  0  0  0
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M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
539836

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
970

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAEgAAAYAAAAAwYIAABIAAAGDAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAAAAAAgAAAACAEAAEgBBBIAIQACUAAFwAALIQPK7PzPgAAAAAAAAADCAAYQADCAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(12-acetoxy-15-acetyl-11-hydroxy-10-methyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-14-yl)methyl acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (15-acetyl-12-acetyloxy-11-hydroxy-10-methyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-14-yl)methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(15-acetyl-12-acetyloxy-11-hydroxy-10-methyl-7-oxo-3-oxapentacyclo[9.7.0.0<SUP>2,4</SUP>.0<SUP>5,10</SUP>.0<SUP>14,18</SUP>]octadec-5-en-14-yl)methyl acetate

>  <PUBCHEM_IUPAC_NAME>
(15-acetyl-12-acetyloxy-11-hydroxy-10-methyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-14-yl)methyl acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(12-acetyloxy-15-ethanoyl-10-methyl-11-oxidanyl-7-oxidanylidene-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-14-yl)methyl ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (12-acetoxy-15-acetyl-11-hydroxy-7-keto-10-methyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-14-yl)methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H32O8/c1-12(26)16-5-6-17-20-22-21(33-22)18-9-15(29)7-8-23(18,4)25(20,30)19(32-14(3)28)10-24(16,17)11-31-13(2)27/h9,16-17,19-22,30H,5-8,10-11H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MLXJVSRAKDOHOH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.3

>  <PUBCHEM_EXACT_MASS>
460.20971797

>  <PUBCHEM_MOLECULAR_FORMULA>
C25H32O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
460.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3(C2C4C(O4)C5=CC(=O)CCC53C)O)OC(=O)C)COC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1CCC2C1(CC(C3(C2C4C(O4)C5=CC(=O)CCC53C)O)OC(=O)C)COC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
120

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.20971797

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

>  <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>
13  1  3
15  1  3
11  19  3
12  23  3
14  24  3
18  26  3
10  2  3
16  3  3
9  11  3

$$$$
