
 E2-NMe3+

 68 72  0  0  0  0  0  0  0  0999 V2000
    1.6307   -0.9814    0.6810 C   0  0  0  0  0
    2.7466   -0.1359   -0.0091 C   0  0  0  0  0
    2.2457    0.0744   -1.4469 C   0  0  0  0  0
    3.2364    0.7057   -2.3983 C   0  0  0  0  0
    4.6129    0.0412   -2.4714 C   0  0  0  0  0
    4.9901   -0.8892   -1.2663 C   0  0  0  0  0
    4.0634   -0.9692   -0.0012 C   0  0  0  0  0
    4.6914   -0.5889    1.3480 C   0  0  0  0  0
    4.4994    0.9121    1.4250 C   0  0  0  0  0
    3.0799    1.1537    0.8679 C   0  0  0  0  0
    3.0623    2.4332    0.1988 C   0  0  0  0  0
    3.0478    3.4877   -0.3527 C   0  0  0  0  0
    3.0575    4.7872   -0.9425 C   0  0  0  0  0
    4.2379    5.3106   -1.4651 C   0  0  0  0  0
    4.2647    6.6090   -1.9924 C   0  0  0  0  0
    3.1074    7.4007   -2.0055 C   0  0  0  0  0
    1.9240    6.8553   -1.4771 C   0  0  0  0  0
    1.8983    5.5575   -0.9538 C   0  0  0  0  0
    3.1046    8.8305   -2.5196 N   0  0  0  0  0
    2.0007    8.9920   -3.5614 C   0  0  0  0  0
    2.8788    9.7633   -1.3347 C   0  0  0  0  0
    4.4239    9.2102   -3.1862 C   0  0  0  0  0
    2.1798    1.2778    1.9710 O   0  0  0  0  0
    6.4981   -0.8869   -0.9287 C   0  0  0  0  0
    7.3748   -0.7318   -2.1608 C   0  0  0  0  0
    7.0700    0.5972   -2.7930 C   0  0  0  0  0
    5.7254    0.9913   -2.9400 C   0  0  0  0  0
    5.4647    2.2006   -3.6102 C   0  0  0  0  0
    6.5033    3.0230   -4.0512 C   0  0  0  0  0
    7.8181    2.6306   -3.8625 C   0  0  0  0  0
    8.1127    1.4175   -3.2529 C   0  0  0  0  0
    8.7999    3.4663   -4.3058 O   0  0  0  0  0
    1.8999   -1.2797    1.6992 H   0  0  0  0  0
    1.4354   -1.9068    0.1257 H   0  0  0  0  0
    0.6878   -0.4245    0.7272 H   0  0  0  0  0
    1.3295    0.6793   -1.4354 H   0  0  0  0  0
    1.9569   -0.8954   -1.8759 H   0  0  0  0  0
    3.3326    1.7596   -2.1574 H   0  0  0  0  0
    2.7909    0.7029   -3.4035 H   0  0  0  0  0
    4.5274   -0.6498   -3.3279 H   0  0  0  0  0
    4.8429   -1.8903   -1.7104 H   0  0  0  0  0
    3.8062   -2.0361    0.0820 H   0  0  0  0  0
    5.7317   -0.8908    1.4809 H   0  0  0  0  0
    4.1394   -1.0691    2.1660 H   0  0  0  0  0
    5.2624    1.4042    0.8087 H   0  0  0  0  0
    4.6203    1.2707    2.4533 H   0  0  0  0  0
    5.1514    4.7155   -1.4498 H   0  0  0  0  0
    5.2230    6.9531   -2.3662 H   0  0  0  0  0
    0.9976    7.4207   -1.4370 H   0  0  0  0  0
    0.9746    5.1577   -0.5368 H   0  0  0  0  0
    2.1464    8.2437   -4.3465 H   0  0  0  0  0
    2.0732   10.0001   -3.9822 H   0  0  0  0  0
    1.0231    8.8795   -3.0855 H   0  0  0  0  0
    3.6704    9.5933   -0.5976 H   0  0  0  0  0
    1.8941    9.5696   -0.8993 H   0  0  0  0  0
    2.9187   10.7944   -1.7003 H   0  0  0  0  0
    5.2271    9.1770   -2.4432 H   0  0  0  0  0
    4.3337   10.2344   -3.5642 H   0  0  0  0  0
    4.6117    8.5285   -4.0220 H   0  0  0  0  0
    2.4263    0.6225    2.6441 H   0  0  0  0  0
    6.7608   -1.8208   -0.4168 H   0  0  0  0  0
    6.7356   -0.0611   -0.2482 H   0  0  0  0  0
    7.1932   -1.5355   -2.8836 H   0  0  0  0  0
    8.4276   -0.7857   -1.8607 H   0  0  0  0  0
    4.4490    2.5242   -3.8189 H   0  0  0  0  0
    6.2840    3.9557   -4.5606 H   0  0  0  0  0
    9.1433    1.0983   -3.1267 H   0  0  0  0  0
    9.6564    3.0221   -4.1848 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 40  1  0  0  0
  6 24  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 23  1  0  0  0
 10 11  1  0  0  0
 11 12  3  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 49  1  0  0  0
 18 50  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 22 59  1  0  0  0
 23 60  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 24 62  1  0  0  0
 25 26  1  0  0  0
 25 63  1  0  0  0
 25 64  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 65  1  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 67  1  0  0  0
 32 68  1  0  0  0
M  CHG  1  19   1
M  END

>  <Chemical Name>
E2-NMe3+

>  <PubChem CID>
50997760

>  <Formula>
C29H36NO2+

>  <Molecular Weight>
430.612000

>  <IUPAC Name>
[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]-trimethylazanium

>  <XlogP>
5.400

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC12CCC3C(C1CCC2(C#CC4=CC=C(C=C4)[N+](C)(C)C)O)CCC5=C3C=CC(=C5)O

>  <Isomeric SMILES>
C[C@]12CCC3C(C1CC[C@]2(C#CC4=CC=C(C=C4)[N+](C)(C)C)O)CCC5=C3C=CC(=C5)O

>  <InChI Std. ID>
InChI=1S/C29H35NO2/c1-28-16-14-25-24-12-10-23(31)19-21(24)7-11-26(25)27(28)15-18-29(28,32)17-13-20-5-8-22(9-6-20)30(2,3)4/h5-6,8-10,12,19,25-27,32H,7,11,14-16,18H2,1-4H3/p+1/t25?,26?,27?,28-,29-/m0/s1

>  <InChI Key>
LFBIANRJUBEHEF-VVYVRQOISA-O

