NP-MRD: Showing NP-Card for methyl 12-ethyl-4-[(13e)-13-ethylidene-18-(methoxycarbonyl)-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9-tetraene-10-carboxylate (NP0206608)

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Record Information

Version

1.0

Created at

2022-09-05 02:55:00 UTC

Updated at

2022-09-05 02:55:00 UTC

NP-MRD ID

NP0206608

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 12-ethyl-4-[(13e)-13-ethylidene-18-(methoxycarbonyl)-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9-tetraene-10-carboxylate

Description

Vincarubine belongs to the class of organic compounds known as aspidospermatan-type alkaloids. These are tryptophan-derived alkaloids that are derived from the fusion of tryptamine and a terpene unit (generally either 9 or 10 carbons). Aspidospermine and aspidospermidine (along with tabersonine) are the archetypical members of the Aspidosperma alkaloids. methyl 12-ethyl-4-[(13e)-13-ethylidene-18-(methoxycarbonyl)-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9-tetraene-10-carboxylate is found in Vinca minor. Vincarubine is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261513072D          

 53 62  0  0  0  0            999 V2000
    2.3287    0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261    0.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791    1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    2.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    2.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    1.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    3.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    2.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    3.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516    4.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    3.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231    4.0662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    4.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878    3.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    4.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604    4.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544    5.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    3.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553    2.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    3.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280    3.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895    3.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772    3.4152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5046    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9228    3.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7608    3.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7428    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9282    2.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2170    1.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3841    0.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1333    1.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4814    0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0430    2.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034    1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7007    1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9761    1.8996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8102    1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3542    2.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1778    2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5472    3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955    2.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400    1.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784    2.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229    1.6433    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 10 28  1  0  0  0  0
 21 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  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
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 33 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 42 50  1  0  0  0  0
 31 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 29 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END

     RDKit          3D

103112  0  0  0  0  0  0  0  0999 V2000
    9.5230    1.1574   -2.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1539    0.5871   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8665    0.5202   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -0.0665    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5436    0.1518    1.3290 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777   -1.1501    1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356   -1.3691   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269    0.0570   -0.4898 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6458    0.0453   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184   -0.4853   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -0.3830   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303   -0.9271   -1.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632    0.3149    0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    0.4183    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932   -0.0467    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041    0.0156    1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225    0.5507    2.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652    1.0274    3.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755    0.9474    2.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247    1.4439    3.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994    1.9925    4.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4452    0.6207    2.7011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434    1.0793    3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1003    0.1212    1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3676    0.1309    1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4396    0.8454    1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3780    1.5723    2.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7652    0.6993    1.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8498    1.3672    1.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6732   -0.5915   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6720   -0.4549   -1.1847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0067    0.7490   -2.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3715    0.7803   -2.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8405   -1.6649   -2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7896   -1.6660   -3.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905   -1.6669   -2.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -1.3365   -1.2222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -2.4628   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962   -2.0366    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936   -0.5341    0.7563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2577   -0.3690   -0.7330 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0104    0.8479    1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893    0.7511    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687    1.2321    1.4425 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007    0.9328    0.5926 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1433    2.2829    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5151    2.4322   -1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9392    1.0662   -1.7225 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6401    0.2699   -1.8526 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0365   -1.0008   -2.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2234   -1.2566   -2.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0591   -1.9101   -2.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699   -3.1213   -3.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6374    1.3433   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1034    2.1981   -2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2656    0.5041   -3.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9647    0.2117   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0657   -1.1328    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5832    0.4058    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -1.0676    1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5543   -1.9111    1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5242   -1.6357   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -2.0876   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -1.0144   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.4625   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    1.4466    4.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    2.9115    4.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    2.2251    5.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    1.2789    5.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2432    2.1517    3.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046    0.9683    4.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8141    0.3796    4.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5918    1.5768    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3392    0.7546    2.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5605    2.3738    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6892   -0.1914   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8820   -1.6743    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8893    1.6539   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2752    0.9013   -2.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0405   -0.0444   -2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9334    1.7243   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362    0.8424   -3.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8730   -2.6189   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8258   -1.6471   -2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9656   -0.8308   -3.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768   -2.6000   -3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014   -1.0187   -3.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -2.6947   -2.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7405   -3.3976   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -2.7012   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -2.2507    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9324   -2.5351    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    0.6348   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803    1.3898    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0570    2.4580    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451    3.1004    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274    2.7358   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.1981   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3627    1.1626   -2.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574    0.8637   -2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345   -3.4168   -3.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213   -3.9411   -3.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2506   -3.0306   -4.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0
 31 32  1  6
 31 34  1  0
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 16 15  2  0
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 19 20  1  0
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 49  8  1  0
  8  7  1  1
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  6  5  1  0
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  3  2  2  0
  2  1  1  0
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 41 31  1  0
 17 16  1  0
 11 13  1  0
 30 31  1  0
  9 43  1  0
 41 37  1  0
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 39 92  1  0
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 23 70  1  0
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 30 76  1  0
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 29 73  1  0
 29 74  1  0
 29 75  1  0
 42 94  1  0
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 48 99  1  6
 49100  1  6
 53101  1  0
 53102  1  0
 53103  1  0
  7 62  1  0
  7 63  1  0
  6 60  1  0
  6 61  1  0
  4 58  1  0
  4 59  1  0
  2 57  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
 10 64  1  0
M  END


  Mrv1533004261513072D          

 53 62  0  0  0  0            999 V2000
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    2.0927    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261    0.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1568    0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791    1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2516    2.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    1.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8568    2.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    3.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516    4.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    3.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7768    4.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4604    4.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9109    3.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553    2.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    3.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280    3.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895    3.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772    3.4152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5046    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9228    3.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7608    3.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7428    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9282    2.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2170    1.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3841    0.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1333    1.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4814    0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0430    2.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034    1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7007    1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9761    1.8996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8102    1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3542    2.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1778    2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5472    3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955    2.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400    1.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784    2.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229    1.6433    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 10 28  1  0  0  0  0
 21 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  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
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 33 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 42 50  1  0  0  0  0
 31 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 29 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0206608

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC12CCCN3CCC4(C13)C1=CC(=C(OC)C=C1N(C)C4=C(C2)C(=O)OC)C1=CC2=NC34CCC5C(C(=O)OC)C3(CCN4C\C5=C\C)C2=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H50N4O6/c1-7-24-23-47-17-14-42-29-20-33(48)26(19-31(29)44-43(42,47)12-10-25(24)35(42)38(50)53-6)27-18-30-32(21-34(27)51-4)45(3)36-28(37(49)52-5)22-40(8-2)11-9-15-46-16-13-41(30,36)39(40)46/h7,18-21,25,35,39H,8-17,22-23H2,1-6H3/b24-7-

> <INCHI_KEY>
CLSRDWBICGYSOB-VAPIAZESSA-N

> <FORMULA>
C43H50N4O6

> <MOLECULAR_WEIGHT>
718.895

> <EXACT_MASS>
718.373035346

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
81.14654020336407

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 12-ethyl-4-[(13E)-13-ethylidene-18-(methoxycarbonyl)-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9-tetraene-10-carboxylate

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
5.292519638999998

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.223619678679347

> <JCHEM_POLAR_SURFACE_AREA>
100.97999999999999

> <JCHEM_REFRACTIVITY>
205.8412

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 12-ethyl-4-[(13E)-13-ethylidene-18-(methoxycarbonyl)-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9-tetraene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       4.347   1.455   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.906   2.931   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.408   3.287   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.849   1.811   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.791   0.692   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.293   1.049   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.148   2.524   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.581   3.704   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.070   5.156   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.470   5.119   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.910   3.643   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.527   6.238   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.026   5.882   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.466   4.406   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.083   7.001   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.643   8.477   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.582   6.645   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.639   7.764   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.790   7.590   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.450   8.982   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.724   7.307   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.948   8.242   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.369   7.649   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.593   8.584   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.395  10.111   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.567   6.122   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.343   5.187   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.922   5.779   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.988   5.530   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.212   6.465   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.634   5.873   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -9.104   6.375   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0     -10.275   5.258   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -11.056   6.696   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.620   6.766   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.587   5.197   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.066   4.610   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.605   3.167   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -10.050   1.668   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -13.315   3.016   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -13.965   1.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.414   4.013   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.153   2.460   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.641   2.018   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0     -11.155   3.546   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0     -12.712   2.957   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.728   4.144   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -15.265   4.236   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -15.955   5.613   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.832   4.345   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.608   3.410   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.186   4.003   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.963   3.068   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11   14                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   28                                             
CONECT   11   10    3    7                                                  
CONECT   12   10   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    3                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   12   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   10   21                                                  
CONECT   29   26   30   52                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   50                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42   45                                             
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   47                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   37   33   43   50                                             
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   33   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   36   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   42   31   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   29   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  124    0
END

View in JSmol

Synonyms

Value	Source
Methyl 12-ethyl-4-[(13E)-13-ethylidene-18-(methoxycarbonyl)-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9-tetraene-10-carboxylic acid	Generator

Chemical Formula

C₄₃H₅₀N₄O₆

Average Mass

718.8950 Da

Monoisotopic Mass

718.37304 Da

IUPAC Name

methyl 12-ethyl-4-[(13E)-13-ethylidene-18-(methoxycarbonyl)-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9-tetraene-10-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC12CCCN3CCC4(C13)C1=CC(=C(OC)C=C1N(C)C4=C(C2)C(=O)OC)C1=CC2=NC34CCC5C(C(=O)OC)C3(CCN4C\C5=C\C)C2=CC1=O

InChI Identifier

InChI=1S/C43H50N4O6/c1-7-24-23-47-17-14-42-29-20-33(48)26(19-31(29)44-43(42,47)12-10-25(24)35(42)38(50)53-6)27-18-30-32(21-34(27)51-4)45(3)36-28(37(49)52-5)22-40(8-2)11-9-15-46-16-13-41(30,36)39(40)46/h7,18-21,25,35,39H,8-17,22-23H2,1-6H3/b24-7-

InChI Key

CLSRDWBICGYSOB-VAPIAZESSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Vinca minor	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspidospermatan-type alkaloids. These are tryptophan-derived alkaloids that are derived from the fusion of tryptamine and a terpene unit (generally either 9 or 10 carbons). Aspidospermine and aspidospermidine (along with tabersonine) are the archetypical members of the Aspidosperma alkaloids.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aspidospermatan-type alkaloids

Sub Class

Not Available

Direct Parent

Aspidospermatan-type alkaloids

Alternative Parents

Substituents

Aspidosperma alkaloid
Plumeran-type alkaloid
Carbazole
Indole or derivatives
Indolizidine
Anisole
Phenol ether
Tertiary aliphatic/aromatic amine
Alkyl aryl ether
Azepane
Aralkylamine
Dicarboxylic acid or derivatives
Piperidine
Benzenoid
N-alkylpyrrolidine
Methyl ester
Pyrroline
Pyrrolidine
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Vinylogous amide
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Cyclic ketone
Carboxylic acid ester
Ketone
Ketimine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Carboxylic acid derivative
Enamine
Ether
Organoheterocyclic compound
Organic oxygen compound
Carbonyl group
Amine
Organooxygen compound
Organic nitrogen compound
Organic oxide
Imine
Hydrocarbon derivative
Organonitrogen compound
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	4.74	ALOGPS
logP	5.29	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	9.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	100.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	205.84 m³·mol⁻¹	ChemAxon
Polarizability	81.15 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

5467644

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 12-ethyl-4-[(13e)-13-ethylidene-18-(methoxycarbonyl)-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9-tetraene-10-carboxylate (NP0206608)

MOL for NP0206608 (methyl 12-ethyl-4-[(13e)-13-ethylidene-18-(methoxycarbonyl)-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9-tetraene-10-carboxylate)

3D MOL for NP0206608 (methyl 12-ethyl-4-[(13e)-13-ethylidene-18-(methoxycarbonyl)-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9-tetraene-10-carboxylate)

3D SDF for NP0206608 (methyl 12-ethyl-4-[(13e)-13-ethylidene-18-(methoxycarbonyl)-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9-tetraene-10-carboxylate)

3D-SDF for NP0206608 (methyl 12-ethyl-4-[(13e)-13-ethylidene-18-(methoxycarbonyl)-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9-tetraene-10-carboxylate)

PDB for NP0206608 (methyl 12-ethyl-4-[(13e)-13-ethylidene-18-(methoxycarbonyl)-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9-tetraene-10-carboxylate)

3D PDB for NP0206608 (methyl 12-ethyl-4-[(13e)-13-ethylidene-18-(methoxycarbonyl)-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9-tetraene-10-carboxylate)

SMILES for NP0206608 (methyl 12-ethyl-4-[(13e)-13-ethylidene-18-(methoxycarbonyl)-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9-tetraene-10-carboxylate)

INCHI for NP0206608 (methyl 12-ethyl-4-[(13e)-13-ethylidene-18-(methoxycarbonyl)-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9-tetraene-10-carboxylate)

Structure for NP0206608 (methyl 12-ethyl-4-[(13e)-13-ethylidene-18-(methoxycarbonyl)-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9-tetraene-10-carboxylate)

3D Structure for NP0206608 (methyl 12-ethyl-4-[(13e)-13-ethylidene-18-(methoxycarbonyl)-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9-tetraene-10-carboxylate)