NP-MRD: Showing NP-Card for (-)-Ecteinascidin 786 (NP0080587)

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Record Information

Version

2.0

Created at

2022-04-29 01:35:18 UTC

Updated at

2022-04-29 01:35:18 UTC

NP-MRD ID

NP0080587

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Ecteinascidin 786

Description

(1R,2R,3R,11S,12S,14R,24R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,12,21,30-tetramethyl-24,27-dioxo-3',4'-dihydro-2'H-17,19,28-trioxa-24λ⁴-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]Triacontane-26,1'-isoquinoline]-4(9),5,7,15(23),16(20),21-hexaen-22-yl acetate belongs to the class of organic compounds known as benzazocines. These are organic compounds containing the benzazocine ring system, which consists of a benzene ring bound to an azocine ring. (-)-Ecteinascidin 786 is found in Ecteinascidia thurstoni. Based on a literature review very few articles have been published on (1R,2R,3R,11S,12S,14R,24R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,12,21,30-tetramethyl-24,27-dioxo-3',4'-dihydro-2'H-17,19,28-trioxa-24λ⁴-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]Triacontane-26,1'-isoquinoline]-4(9),5,7,15(23),16(20),21-hexaen-22-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203352D          

 55 63  0  0  1  0            999 V2000
    8.5190    2.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8851    3.1663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0635    3.0914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5355    2.4574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105    1.6358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2445    1.1079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0661    1.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3511    0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1641    0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6920    0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4070    1.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3250    2.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5473    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4685   -0.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2562   -0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9239   -0.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8221    2.0570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6083    1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1882    0.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9436    1.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8686    2.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9920    3.0780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1874    3.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    2.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070    2.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334    2.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0819    1.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6255    0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    0.6019    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    5.6944   -0.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    0.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262    0.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212    1.8992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894   -1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451    0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   -1.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1147   -2.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -1.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196    2.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456    2.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695    1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433    0.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143    0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406    0.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6128   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849    2.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506    3.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755    3.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0643    3.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  1 12  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
  6 17  1  1  0  0  0
  2 17  1  1  0  0  0
 17 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22  4  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 27 35  1  6  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 31 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 42  1  0  0  0  0
 21 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 20 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 45 51  1  0  0  0  0
 44 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 43 54  1  0  0  0  0
  3 55  1  1  0  0  0
M  END

     RDKit          3D

100108  0  0  0  0  0  0  0  0999 V2000
    5.1575    0.5166    3.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    0.5545    2.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5805    0.6735    0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.7590    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403    0.8777   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989    0.9084   -1.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    0.8245   -1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5032    0.7036   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    0.6206   -0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    1.0861   -3.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    2.3286   -2.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.9614   -2.1095 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415    0.9467   -1.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3833    1.3187    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954    0.0512    1.2724 S   0  0  0  0  0  4  0  0  0  0  0  0
    0.9992    0.8687    2.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -0.8810    1.0941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0833   -2.0890    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349   -3.1884    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965   -3.2379    1.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385   -3.7759    2.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640   -3.8673    4.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -4.2150    2.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -4.2799   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375   -5.4655    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -4.2434   -1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -3.1358   -1.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306   -2.0357   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -0.8967   -1.5277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5493   -0.0745   -2.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -0.4369   -2.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497   -0.3390   -1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   -1.3566   -1.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -0.1422   -0.5053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -0.4163   -0.4977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8410   -1.8154   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405   -0.3280    0.7808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1867    0.8720    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    1.9937    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6825    3.1744    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952    4.2726    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    5.5510   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    4.2178    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128    5.3726    0.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550    5.5231   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    3.0311    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688    3.0220    1.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    1.8528    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210    0.6004    1.6775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6311   -0.3726    0.8263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6075   -0.0709    2.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -1.1992    2.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -3.3775   -3.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284   -4.5979   -3.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111   -5.1468   -2.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933    1.3050    3.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534   -0.4703    3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6937    0.6428    4.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    0.7415    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572    0.8512   -2.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3073    0.5317    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334    1.3205   -3.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109    0.2521   -3.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    2.6785   -3.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    3.1044   -2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637    1.6831   -2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282    1.6612   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509    2.2601    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542   -1.3895    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -4.9125    4.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703   -3.2075    4.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -3.4434    5.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -5.3450   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303   -5.5558    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507   -6.4002   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -1.3647   -2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -0.1801   -3.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    1.0050   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207    0.2746   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610   -2.5473   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609   -1.7911   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583   -2.2387   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579   -1.1875    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6914    0.7629   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8481    0.9570    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6994    3.2531   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4465    5.7599   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5910    5.3964   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7748    6.3844   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    6.1723   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    4.5202   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600    5.9659   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    3.8017    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    0.7659    2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791   -1.4141    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   -2.1757    2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -1.1292    3.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400   -1.1432    3.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -5.2306   -4.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -4.4233   -4.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 15 14  1  6
 15 16  2  0
 15 17  1  0
 17 50  1  0
 50 49  1  0
 49 51  1  0
 51 52  1  0
 51 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  2  0
 37 35  1  0
 35 36  1  0
 35 34  1  0
 34 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 29 28  1  0
 28 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 53  1  0
 53 54  1  0
 54 55  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8  3  2  0
 13  5  1  0
 32 13  1  0
 27 28  1  0
 18 17  1  0
 55 26  1  0
 34 50  1  0
 48 49  1  0
 48 39  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  4 59  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 14 67  1  0
 14 68  1  0
 17 69  1  1
 50 95  1  1
 49 94  1  1
 52 96  1  0
 52 97  1  0
 52 98  1  0
 37 83  1  1
 38 84  1  0
 38 85  1  0
 40 86  1  0
 42 87  1  0
 42 88  1  0
 42 89  1  0
 45 90  1  0
 45 91  1  0
 45 92  1  0
 47 93  1  0
 35 79  1  6
 36 80  1  0
 36 81  1  0
 36 82  1  0
 29 76  1  6
 30 77  1  0
 30 78  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 25 73  1  0
 25 74  1  0
 25 75  1  0
 54 99  1  0
 54100  1  0
  7 60  1  0
  9 61  1  0
M  END


  Mrv1652304292203352D          

 55 63  0  0  1  0            999 V2000
    8.5190    2.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8851    3.1663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0635    3.0914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5355    2.4574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105    1.6358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2445    1.1079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0661    1.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3511    0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1641    0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6920    0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4070    1.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3250    2.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5473    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4685   -0.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2562   -0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9239   -0.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8221    2.0570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6083    1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1882    0.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9436    1.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8686    2.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9920    3.0780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1874    3.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    2.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070    2.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334    2.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0819    1.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6255    0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    0.6019    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    5.6944   -0.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    0.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262    0.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212    1.8992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894   -1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451    0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   -1.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1147   -2.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -1.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196    2.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456    2.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695    1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433    0.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143    0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406    0.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6128   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849    2.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506    3.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755    3.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0643    3.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  1 12  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
  6 17  1  1  0  0  0
  2 17  1  1  0  0  0
 17 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22  4  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 27 35  1  6  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 31 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 42  1  0  0  0  0
 21 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 20 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 45 51  1  0  0  0  0
 44 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 43 54  1  0  0  0  0
  3 55  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0080587

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(CCN[C@]22C[S@@](=O)[C@H]3[C@H]4[C@@H]5N(C)[C@@H](CC6=CC(C)=C(OC)C(O)=C56)[C@H](C)N4[C@@H](COC2=O)C2=C3C(OC(C)=O)=C(C)C3=C2OCO3)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H45N3O11S/c1-17-10-22-11-24-19(3)43-25-14-51-39(47)40(23-13-27(49-6)26(45)12-21(23)8-9-41-40)15-55(48)38(32(43)31(42(24)5)28(22)33(46)34(17)50-7)30-29(25)37-36(52-16-53-37)18(2)35(30)54-20(4)44/h10,12-13,19,24-25,31-32,38,41,45-46H,8-9,11,14-16H2,1-7H3/t19-,24-,25-,31+,32+,38+,40+,55+/m0/s1

> <INCHI_KEY>
GPWRWMSNKAHKCS-KRDSJTKMSA-N

> <FORMULA>
C40H45N3O11S

> <MOLECULAR_WEIGHT>
775.87

> <EXACT_MASS>
775.277480455

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
79.0645433626527

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,11S,12S,14R,24R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,12,21,30-tetramethyl-24,27-dioxo-3',4'-dihydro-2'H-17,19,28-trioxa-24lambda4-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4,6,8,15(23),16(20),21-hexaen-22-yl acetate

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
3.3450274186666666

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.058600600055625

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.255689776941638

> <JCHEM_PKA_STRONGEST_BASIC>
6.86163249133542

> <JCHEM_POLAR_SURFACE_AREA>
165.55999999999997

> <JCHEM_REFRACTIVITY>
201.8472

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,11S,12S,14R,24R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,12,21,30-tetramethyl-24,27-dioxo-3',4'-dihydro-2'H-17,19,28-trioxa-24lambda4-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4,6,8,15(23),16(20),21-hexaen-22-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      15.902   4.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.719   5.910   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.185   5.771   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      12.200   4.587   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      12.340   3.054   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.523   2.068   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.057   2.208   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.589   0.763   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.106   0.501   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.092   1.684   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.560   3.130   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.540   3.809   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.688   1.533   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.675  -1.029   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      19.145  -1.611   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.791  -0.629   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      14.601   3.840   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      16.069   3.012   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.551   1.731   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.095   3.038   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.955   4.572   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.185   5.746   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.683   6.086   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.268   5.479   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.480   4.157   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.662   4.233   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.620   2.623   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.634   1.464   0.000  0.00  0.00           C+0
HETATM   29  S   UNK     0      10.136   1.124   0.000  0.00  0.00           S+0
HETATM   30  O   UNK     0      10.630  -0.768   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.438   1.094   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.022   0.487   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.789   1.409   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.971   2.938   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       6.386   3.545   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       5.840  -1.043   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.074  -1.965   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.489  -1.358   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.671   0.171   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.403  -2.930   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.548  -4.494   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.581  -3.484   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.557   5.218   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.298   4.330   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.438   2.796   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.836   2.150   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.788   0.063   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      11.600   0.028   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.396   1.347   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.344  -1.320   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.974   1.983   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.065   5.252   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.561   6.710   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.101   6.689   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      13.187   7.443   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4   55                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    1    7                                                  
CONECT   13   10                                                            
CONECT   14    9   15                                                       
CONECT   15   14                                                            
CONECT   16    8                                                            
CONECT   17    6    2   18                                                  
CONECT   18   17                                                            
CONECT   19    5   20   29                                                  
CONECT   20   19   21   46                                                  
CONECT   21   20   22   43                                                  
CONECT   22   21    4   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31   35                                             
CONECT   28   27   29                                                       
CONECT   29   28   19   30                                                  
CONECT   30   29                                                            
CONECT   31   27   32   39                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   27                                                       
CONECT   36   32   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   31                                                       
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   37                                                            
CONECT   43   21   44   54                                                  
CONECT   44   43   45   52                                                  
CONECT   45   44   46   51                                                  
CONECT   46   45   20   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   45                                                            
CONECT   52   44   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   43                                                       
CONECT   55    3                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  126    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,3R,11S,12S,14R,24R,26R)-5,6'-Dihydroxy-6,7'-dimethoxy-7,12,21,30-tetramethyl-24,27-dioxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1,.0,.0,.0,.0,]triacontane-26,1'-isoquinoline]-4(9),5,7,15(23),16(20),21-hexaen-22-yl acetic acid	Generator

Chemical Formula

C₄₀H₄₅N₃O₁₁S

Average Mass

775.8700 Da

Monoisotopic Mass

775.27748 Da

IUPAC Name

(1R,2R,3R,11S,12S,14R,24R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,12,21,30-tetramethyl-24,27-dioxo-3',4'-dihydro-2'H-17,19,28-trioxa-24lambda4-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4,6,8,15(23),16(20),21-hexaen-22-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(CCN[C@]22C[S@@](=O)[C@H]3[C@H]4[C@@H]5N(C)[C@@H](CC6=CC(C)=C(OC)C(O)=C56)[C@H](C)N4[C@@H](COC2=O)C2=C3C(OC(C)=O)=C(C)C3=C2OCO3)C=C1O

InChI Identifier

InChI=1S/C40H45N3O11S/c1-17-10-22-11-24-19(3)43-25-14-51-39(47)40(23-13-27(49-6)26(45)12-21(23)8-9-41-40)15-55(48)38(32(43)31(42(24)5)28(22)33(46)34(17)50-7)30-29(25)37-36(52-16-53-37)18(2)35(30)54-20(4)44/h10,12-13,19,24-25,31-32,38,41,45-46H,8-9,11,14-16H2,1-7H3/t19-,24-,25-,31+,32+,38+,40+,55+/m0/s1

InChI Key

GPWRWMSNKAHKCS-KRDSJTKMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ecteinascidia thurstoni	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzazocines. These are organic compounds containing the benzazocine ring system, which consists of a benzene ring bound to an azocine ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzazocines

Direct Parent

Benzazocines

Alternative Parents

Substituents

Benzazocine
Tetrahydroisoquinoline
Alpha-amino acid or derivatives
Benzodioxole
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
N-alkylpiperazine
N-methylpiperazine
Alkyl aryl ether
Piperazine
Dicarboxylic acid or derivatives
1,4-diazinane
Tertiary aliphatic amine
Tertiary amine
Sulfoxide
Lactone
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Sulfinyl compound
Secondary amine
Ether
Secondary aliphatic amine
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.46	ALOGPS
logP	3.35	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.26	ChemAxon
pKa (Strongest Basic)	6.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.56 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	201.85 m³·mol⁻¹	ChemAxon
Polarizability	79.06 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163104171

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Ecteinascidin 786 (NP0080587)

MOL for NP0080587 ((-)-Ecteinascidin 786)

3D MOL for NP0080587 ((-)-Ecteinascidin 786)

3D SDF for NP0080587 ((-)-Ecteinascidin 786)

3D-SDF for NP0080587 ((-)-Ecteinascidin 786)

PDB for NP0080587 ((-)-Ecteinascidin 786)

3D PDB for NP0080587 ((-)-Ecteinascidin 786)

SMILES for NP0080587 ((-)-Ecteinascidin 786)

INCHI for NP0080587 ((-)-Ecteinascidin 786)

Structure for NP0080587 ((-)-Ecteinascidin 786)

3D Structure for NP0080587 ((-)-Ecteinascidin 786)