NMPC 1187-Lanosta-8,24-dien-3-ol (856)
 OpenBabel01112405533D

 81 84  0  0  1  0  0  0  0  0999 V2000
    4.5082   -4.8405   -8.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -2.2588   -0.6540 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5446   -3.6263   -0.6352 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2325   -2.6943   -0.2327 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2759   -3.3521   -4.2276 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3398   -3.9037   -1.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0216   -4.8797   -4.4659 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4778   -3.0054   -2.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -4.6901   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889   -1.6671   -2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668   -3.9718    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893   -1.6270   -2.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -5.4707   -5.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387   -5.2594   -1.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -5.6985   -3.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -2.6144   -5.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -1.6613    0.3541 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3271   -1.1916    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -3.7559    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -4.4983   -6.9273 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6142   -3.0003   -6.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273   -2.9237   -3.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985   -6.7899   -5.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517   -5.8722   -6.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -0.6838   -0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088   -2.3314    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -1.2317   -2.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -2.3798   -1.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979   -2.4395   -2.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345   -3.6786   -2.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345   -1.3047   -3.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -3.0665   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359   -4.9785   -4.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140   -5.6113    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -4.9782   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017   -2.2721   -2.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718   -0.6551   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958   -3.7700    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -4.5697    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132   -0.9392   -2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325   -1.2174   -3.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562   -5.2739   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281   -6.0336   -1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112   -5.6219   -3.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3815   -6.7616   -3.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -1.5275   -5.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519   -2.8031   -5.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398   -1.0377    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667   -0.9938   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942   -0.2378    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -1.4919    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544   -4.8019    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4593   -3.1754    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -3.4581    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9381   -4.6514   -6.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490   -2.5563   -7.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017   -2.5190   -6.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037   -1.8258   -3.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0557   -3.2441   -2.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4500   -3.3030   -4.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5119   -7.5895   -5.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033   -7.1624   -6.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0077   -6.6448   -5.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -4.9952   -6.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -6.4009   -7.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798   -6.5516   -5.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -0.1145   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    0.0689   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594   -2.6448    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496   -1.6473    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976   -3.2201    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921   -4.5609   -8.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -0.3918   -2.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -1.5558   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8375   -3.4571   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2327   -4.0579   -3.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4016   -4.4837   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328   -0.3512   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2809   -1.2176   -4.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8037   -1.4825   -3.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 72  1  0  0  0  0
  2  3  1  6  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  1  0  0  0
  4  2  1  6  0  0  0
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  7 33  1  1  0  0  0
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M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
856

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
767

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAABAAAYAADAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(1,5-dimethylhex-4-enyl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_NAME>
4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(1,5-dimethylhex-4-enyl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3

>  <PUBCHEM_IUPAC_INCHIKEY>
CAHGCLMLTWQZNJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8.9

>  <PUBCHEM_EXACT_MASS>
426.386166214

>  <PUBCHEM_MOLECULAR_FORMULA>
C30H50O

>  <PUBCHEM_MOLECULAR_WEIGHT>
426.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.386166214

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
20  1  3
17  26  3
2  18  3
3  19  3
4  11  3
5  22  3
7  15  3

$$$$
