44301524
  -OEChem-05102419182D

 60 63  0     1  0  0  0  0  0999 V2000
    4.7001    2.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    3.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5587   -3.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5747   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2760   -2.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654    1.2290    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5124    0.1115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962    0.4858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3170    0.0400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6200   -0.7341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6028   -0.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875    1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    1.6448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3181    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564    2.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2959   -0.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9253   -1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9622    0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    2.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2533   -2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9027   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    2.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914    4.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -4.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5520   -1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226   -0.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7292    0.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2262   -0.8642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878   -0.5881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748   -1.1290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6005    1.1207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0011    1.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    2.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6780    2.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105    2.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    2.7165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0659   -0.7399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8230   -0.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149    3.0566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4245    0.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3752    1.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998    0.9947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -0.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0920   -2.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    2.6754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    1.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566    4.5296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815    4.5848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    3.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276   -3.7030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -4.5788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3458   -4.5363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4208   -1.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1579   -1.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6832   -0.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 44  1  0  0  0  0
  2 22  1  0  0  0  0
  2 28  1  0  0  0  0
  3 24  1  0  0  0  0
  3 29  1  0  0  0  0
  4 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5 24  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  2  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  6  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  1  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  1  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 23  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 23 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44301524

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAQAAAAA8WIAAAAAAAECxAAAAHgAACAAADWzhmAYyzoMABgCoAyTyTASCCAAgIgAIiAE+bMgMJzKEsZuEcCBnwBmI+IeY2fOegAAAAgAKAAAAAAAEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxy-prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxy-2-propenoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>E</I>)-2-[(2<I>S</I>,3<I>S</I>,7<I>a</I><I>S</I>,12<I>b</I><I>S</I>)-3-ethyl-7<I>a</I>-hydroxy-8-methoxy-2,3,4,6,7,12<I>b</I>-hexahydro-1<I>H</I>-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

> <PUBCHEM_IUPAC_NAME>
methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-7a-oxidanyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxy-prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-pyrido[2,1-a]beta-carbolin-2-yl]-3-methoxy-acrylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(27)20-17(7-6-8-19(20)29-3)24-21(23)18(25)11-15(14)16(13-28-2)22(26)30-4/h6-8,13-15,18,27H,5,9-12H2,1-4H3/b16-13+/t14-,15+,18+,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RYENLSMHLCNXJT-CYXFISRXSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
414.21547206

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
414.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1CN2CCC3(C(=NC4=C3C(=CC=C4)OC)C2CC1C(=COC)C(=O)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H]1CN2CC[C@]3(C(=NC4=C3C(=CC=C4)OC)[C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)O

> <PUBCHEM_CACTVS_TPSA>
80.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.21547206

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  6
10  19  5
18  20  8
18  22  8
20  23  8
22  26  8
23  27  8
26  27  8
8  31  6
9  17  5

$$$$