NMPC 750-Cholest-5-en-3-ol (3β)-, acetate (45044256)
 OpenBabel01112403353D

 79 82  0  0  1  0  0  0  0  0999 V2000
    0.8870   -1.2042    2.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    0.4866    3.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103   -3.3126   -3.6350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0955   -2.8751   -3.7523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0993   -3.7200   -2.9529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6820   -3.6087   -1.4880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0938   -1.8027   -3.7322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9927   -4.1679   -2.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260   -3.6312   -0.2503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0343   -2.1133   -5.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028   -4.5256   -1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4421   -1.3989   -5.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875   -3.1585   -3.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3904   -1.0722   -3.2753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9551   -4.2213   -4.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   -3.2608   -0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -2.5313    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423   -3.1111   -1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740   -4.9881    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -2.8639    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144   -2.1609    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0792   -1.5897   -1.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -1.6966    1.2428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0277    0.4223   -2.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905   -1.7744   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1247   -0.6930    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4535   -0.3086    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965    0.1151    2.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1798   -1.5089    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1791    0.7390    2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    1.1095    1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063   -1.9685   -3.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -4.7613   -3.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0445   -1.7599   -5.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7196   -2.1270   -3.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1254   -1.0878   -4.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8612   -3.8941   -5.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406   -4.2935   -5.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4775   -1.5973    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -2.7968   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -5.1326    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -5.0663    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8368   -3.7176    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -2.5535    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -3.0123    2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -1.3675    2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9292   -0.9421   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5329   -2.5560   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130   -0.9165    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180    0.9442   -3.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8672    0.9708   -2.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1946    0.5073   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5099   -2.6969   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1554   -1.9371   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4480   -1.0688    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6352    0.1983   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1047    0.1462    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5538   -2.0225    2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0997   -1.1897    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6703    1.6103    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6341    2.1247    1.9078 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>
45044256

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
693

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>R</I>)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-yl] acetate

>  <PUBCHEM_IUPAC_NAME>
[(3R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20?,23-,24?,25?,26?,27?,28?,29?/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
XUGISPSHIFXEHZ-WOOIZHOCSA-N

>  <PUBCHEM_XLOGP3_AA>
9.1

>  <PUBCHEM_EXACT_MASS>
428.365430770

>  <PUBCHEM_MOLECULAR_FORMULA>
C29H48O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
428.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC[C@H](C4)OC(=O)C)C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.365430770

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

>  <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>
23  1  6
14  24  3
3  15  3
4  10  3
5  13  3
6  11  3
7  12  3
9  19  3

$$$$
