NP-MRD: Showing NP-Card for methyl (1s)-17-ethyl-5-[(1s)-17-ethyl-6-methoxy-1-(methoxycarbonyl)-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate (NP0316673)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 16:01:13 UTC

Updated at

2022-09-11 16:01:13 UTC

NP-MRD ID

NP0316673

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1s)-17-ethyl-5-[(1s)-17-ethyl-6-methoxy-1-(methoxycarbonyl)-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

Description

Obovatine belongs to the class of organic compounds known as ibogan-type alkaloids. These are indole alkaloids with a structure based on the ibogamine skeleton or a derivative thereof. Ibogamine is a pentacyclic heterocyclic compound consisting of an indole fused to an azepane-containing tricyclic moiety ring. Iboga alkaloids arise from the cyclization of a secodine-type precursor through the formation of a 16,21 bond. methyl (1s)-17-ethyl-5-[(1s)-17-ethyl-6-methoxy-1-(methoxycarbonyl)-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate is found in Tabernaemontana odontadeniiflora. Based on a literature review very few articles have been published on Obovatine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112218012D          

 53 62  0  0  1  0            999 V2000
    2.0895  -10.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713  -10.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -9.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -9.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -8.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071   -7.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293   -7.9967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254   -7.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -7.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -8.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -9.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571   -9.6153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541   -9.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7485   -9.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529  -10.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3629  -10.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286  -11.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202  -11.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674  -11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3618  -11.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517  -11.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751  -11.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0795  -10.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443   -9.9769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7473  -10.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9377  -10.1422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7680   -9.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0696   -8.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969   -8.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2097   -8.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9799   -9.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5339  -10.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0824   -9.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1520   -9.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7373   -8.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6595   -7.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2546  -10.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6464  -11.4037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0604  -12.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2214  -11.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4457  -11.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385   -8.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1329   -9.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -8.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497   -8.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666   -9.2264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7128  -10.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730  -10.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989  -10.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451  -11.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -8.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -8.9776    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
  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 25  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  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
 34 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 22 40  1  0  0  0  0
 38 41  1  0  0  0  0
 32 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 10 46  1  0  0  0  0
 13 46  1  0  0  0  0
 11 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 47 52  1  0  0  0  0
  5 52  1  0  0  0  0
 47 53  1  0  0  0  0
  3 53  1  0  0  0  0
  7 53  1  0  0  0  0
M  END

     RDKit          3D

105114  0  0  0  0  0  0  0  0999 V2000
   -7.3352   -2.8719    2.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6366   -2.7003    1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654   -1.6408    1.5988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6080   -2.1313    2.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786   -2.3984    1.9895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4658   -3.2877    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -2.7213   -0.1555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532   -2.8665   -1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -1.6378   -2.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -0.6199   -1.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872   -0.1222   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882    0.7720   -0.7769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    0.8827   -2.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237    1.6462   -2.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412    2.5659   -1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616    3.8962   -1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    4.2480   -2.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    5.5650   -2.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554    4.7933   -0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087    4.3178   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322    3.0180   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169    2.2753    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    0.9992   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186    0.9324   -1.1327 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    2.1440   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751   -0.1568   -0.1201 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4619   -0.7412   -1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5735   -0.6323   -1.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717   -1.4607   -2.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -2.0689   -3.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236   -1.2311    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1206   -1.5530    1.8948 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4935   -2.0361    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2204   -0.8990    0.8260 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4303   -0.4764    1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3330   -1.6868    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710    0.2602    0.6608 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9484    0.6861    2.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    1.9591    2.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2753    2.8407    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -0.3363    2.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    1.5194   -3.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    2.2825   -4.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370    0.6354   -4.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -0.1455   -4.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -0.0078   -2.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081   -0.4654    0.5888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3853    0.7581    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1514    1.2585    2.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3370    1.3436    0.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0602    2.5010    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7334   -1.0378    1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8163   -1.4425    0.2695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2078   -1.9427    3.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4238   -3.0434    2.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9358   -3.7629    3.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1979   -3.6847    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3280   -2.4435    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103   -0.6564    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0031   -3.0142    3.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491   -1.2781    3.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566   -2.8726    2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -4.2618    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775   -3.5241    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7589   -3.6333   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420   -3.2974   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1881   -1.2066   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690   -1.9460   -3.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460    1.3006    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8469    5.8179   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    5.6318   -2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    6.2357   -2.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    5.7908   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    4.9763    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802    0.0947   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8084   -1.9693   -3.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447   -3.1600   -3.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027   -1.5358   -4.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -0.9132    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -2.1620    0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -2.4011    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086   -2.9084    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0520   -2.3410    2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6357   -1.2052   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1223   -0.0935    2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650    0.2868    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5416   -1.9771    2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8765   -2.5839    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2930   -1.5251    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7697    1.1234    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794    2.5374    2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    1.9844    2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176    3.0455    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813    3.8310    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754   -0.0439    3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252   -0.6064    3.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    2.9294   -4.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380    0.5418   -5.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345   -0.8404   -4.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3860    3.3507    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7560    2.2985    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6953    2.7777   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -1.1059    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984   -0.3576    2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761   -0.9814   -0.3996 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 14 15  1  0
 15 25  2  0
 25 24  1  0
 24 23  1  0
 23 22  2  0
 22 40  1  0
 40 39  1  0
 39 38  1  0
 38 41  1  0
 41 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 26  1  0
 26 31  1  0
 26 27  1  6
 27 28  2  0
 27 29  1  0
 29 30  1  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 16  2  0
 16 17  1  0
 17 18  1  0
 11 47  1  0
 47 52  1  0
 47 53  1  0
 47 48  1  1
 48 49  2  0
 48 50  1  0
 50 51  1  0
 53  3  1  0
 52  5  1  0
 53  7  1  0
 46 10  1  0
 16 15  1  0
 46 13  1  0
 21 25  1  0
 26 23  1  0
 37 38  1  0
 31 32  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  1
  4 60  1  0
  4 61  1  0
  5 62  1  1
  6 63  1  0
  6 64  1  0
  8 65  1  0
  8 66  1  0
  9 67  1  0
  9 68  1  0
 12 69  1  0
 43 97  1  0
 44 98  1  0
 45 99  1  0
 24 75  1  0
 40 93  1  0
 40 94  1  0
 39 91  1  0
 39 92  1  0
 41 95  1  0
 41 96  1  0
 32 81  1  1
 33 82  1  0
 33 83  1  0
 34 84  1  6
 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  6
 31 79  1  0
 31 80  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 20 74  1  0
 19 73  1  0
 18 70  1  0
 18 71  1  0
 18 72  1  0
 52103  1  0
 52104  1  0
 53105  1  6
 51100  1  0
 51101  1  0
 51102  1  0
M  END


  Mrv1652309112218012D          

 53 62  0  0  1  0            999 V2000
    2.0895  -10.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713  -10.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -9.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -9.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -8.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071   -7.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293   -7.9967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254   -7.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -7.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -8.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -9.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571   -9.6153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541   -9.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7485   -9.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529  -10.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3629  -10.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286  -11.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202  -11.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674  -11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3618  -11.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517  -11.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751  -11.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0795  -10.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443   -9.9769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7473  -10.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9377  -10.1422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7680   -9.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0696   -8.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969   -8.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2097   -8.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9799   -9.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5339  -10.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0824   -9.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1520   -9.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7373   -8.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6595   -7.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2546  -10.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6464  -11.4037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0604  -12.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2214  -11.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4457  -11.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385   -8.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1329   -9.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -8.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497   -8.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666   -9.2264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7128  -10.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730  -10.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989  -10.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451  -11.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -8.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -8.9776    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
  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 25  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  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
 34 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 22 40  1  0  0  0  0
 38 41  1  0  0  0  0
 32 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 10 46  1  0  0  0  0
 13 46  1  0  0  0  0
 11 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 47 52  1  0  0  0  0
  5 52  1  0  0  0  0
 47 53  1  0  0  0  0
  3 53  1  0  0  0  0
  7 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316673

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CC2CN3CCC4=C(NC5=C(C(O)=CC=C45)C4=C5NC6=C(CCN7CC8CC(CC)C7[C@]6(C8)C(=O)OC)C5=CC=C4OC)[C@](C2)(C13)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C43H52N4O6/c1-6-24-16-22-18-42(40(49)52-4)36-28(12-14-46(20-22)38(24)42)26-8-10-30(48)32(34(26)44-36)33-31(51-3)11-9-27-29-13-15-47-21-23-17-25(7-2)39(47)43(19-23,41(50)53-5)37(29)45-35(27)33/h8-11,22-25,38-39,44-45,48H,6-7,12-21H2,1-5H3/t22?,23?,24?,25?,38?,39?,42-,43-/m1/s1

> <INCHI_KEY>
IODACEQTCDJDBL-LSIICPEOSA-N

> <FORMULA>
C43H52N4O6

> <MOLECULAR_WEIGHT>
720.911

> <EXACT_MASS>
720.38868541

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
79.77222109676872

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S)-17-ethyl-5-[(1S)-17-ethyl-6-methoxy-1-(methoxycarbonyl)-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

> <JCHEM_LOGP>
5.660494932755612

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.862015228319734

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.255356618742905

> <JCHEM_PKA_STRONGEST_BASIC>
8.734383295873606

> <JCHEM_POLAR_SURFACE_AREA>
120.11999999999999

> <JCHEM_REFRACTIVITY>
203.39929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S)-17-ethyl-5-[(1S)-17-ethyl-6-methoxy-1-(methoxycarbonyl)-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       3.900 -20.266   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.560 -19.508   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.546 -17.968   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.496 -16.814   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.610 -15.686   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.440 -14.135   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.788 -14.927   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.087 -13.908   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.653 -14.103   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.329 -15.534   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.761 -16.966   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       7.947 -17.948   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.248 -17.125   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.731 -17.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.112 -19.032   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.011 -20.108   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.640 -20.986   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.318 -21.810   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.392 -21.600   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.875 -22.016   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.977 -20.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.513 -21.038   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.082 -19.606   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      13.896 -18.624   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      12.595 -19.448   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.684 -18.932   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.367 -17.186   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.063 -16.024   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      17.541 -15.780   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      19.058 -16.044   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.629 -18.306   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.663 -19.040   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.821 -17.420   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.084 -17.921   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.310 -16.210   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.164 -14.525   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.275 -19.856   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      18.007 -21.287   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      16.913 -22.496   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.347 -22.378   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.499 -20.683   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.832 -16.464   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.315 -16.879   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.450 -14.972   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.967 -14.556   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.866 -15.633   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.164 -17.223   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.064 -18.759   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.683 -19.441   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.345 -19.615   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.244 -21.151   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.318 -15.938   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.607 -16.758   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   52                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   53                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   46                                                  
CONECT   11   10   12   47                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   46                                                  
CONECT   14   13   15   42                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   40                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   15   21                                                  
CONECT   26   23   27   31   37                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   26   38                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   22                                                       
CONECT   41   38   32                                                       
CONECT   42   14   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   10   13                                                  
CONECT   47   11   48   52   53                                             
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50                                                            
CONECT   52   47    5                                                       
CONECT   53   47    3    7                                                  
MASTER        0    0    0    0    0    0    0    0   53    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₂N₄O₆

Average Mass

720.9110 Da

Monoisotopic Mass

720.38869 Da

IUPAC Name

methyl (1S)-17-ethyl-5-[(1S)-17-ethyl-6-methoxy-1-(methoxycarbonyl)-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1CC2CN3CCC4=C(NC5=C(C(O)=CC=C45)C4=C5NC6=C(CCN7CC8CC(CC)C7[C@]6(C8)C(=O)OC)C5=CC=C4OC)[C@](C2)(C13)C(=O)OC

InChI Identifier

InChI=1S/C43H52N4O6/c1-6-24-16-22-18-42(40(49)52-4)36-28(12-14-46(20-22)38(24)42)26-8-10-30(48)32(34(26)44-36)33-31(51-3)11-9-27-29-13-15-47-21-23-17-25(7-2)39(47)43(19-23,41(50)53-5)37(29)45-35(27)33/h8-11,22-25,38-39,44-45,48H,6-7,12-21H2,1-5H3/t22?,23?,24?,25?,38?,39?,42-,43-/m1/s1

InChI Key

IODACEQTCDJDBL-LSIICPEOSA-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
Tabernaemontana odontadeniiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ibogan-type alkaloids. These are indole alkaloids with a structure based on the ibogamine skeleton or a derivative thereof. Ibogamine is a pentacyclic heterocyclic compound consisting of an indole fused to an azepane-containing tricyclic moiety ring. Iboga alkaloids arise from the cyclization of a secodine-type precursor through the formation of a 16,21 bond.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ibogan-type alkaloids

Sub Class

Not Available

Direct Parent

Ibogan-type alkaloids

Alternative Parents

Substituents

Ibogan skeleton
Catharanthine skeleton
Hydroxyindole
Pyrroloazepine
3-alkylindole
Indole
Indole or derivatives
Piperidinecarboxylic acid
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Azepine
Aralkylamine
Dicarboxylic acid or derivatives
Piperidine
Benzenoid
Pyrrole
Methyl ester
Heteroaromatic compound
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Ether
Amine
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen 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	5.66	ChemAxon
pKa (Strongest Acidic)	9.26	ChemAxon
pKa (Strongest Basic)	8.73	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.12 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	203.4 m³·mol⁻¹	ChemAxon
Polarizability	79.77 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

343099

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

387126

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0316673 (methyl (1s)-17-ethyl-5-[(1s)-17-ethyl-6-methoxy-1-(methoxycarbonyl)-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

3D MOL for NP0316673 (methyl (1s)-17-ethyl-5-[(1s)-17-ethyl-6-methoxy-1-(methoxycarbonyl)-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

3D SDF for NP0316673 (methyl (1s)-17-ethyl-5-[(1s)-17-ethyl-6-methoxy-1-(methoxycarbonyl)-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

3D-SDF for NP0316673 (methyl (1s)-17-ethyl-5-[(1s)-17-ethyl-6-methoxy-1-(methoxycarbonyl)-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

PDB for NP0316673 (methyl (1s)-17-ethyl-5-[(1s)-17-ethyl-6-methoxy-1-(methoxycarbonyl)-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

3D PDB for NP0316673 (methyl (1s)-17-ethyl-5-[(1s)-17-ethyl-6-methoxy-1-(methoxycarbonyl)-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

SMILES for NP0316673 (methyl (1s)-17-ethyl-5-[(1s)-17-ethyl-6-methoxy-1-(methoxycarbonyl)-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)

INCHI for NP0316673 (methyl (1s)-17-ethyl-5-[(1s)-17-ethyl-6-methoxy-1-(methoxycarbonyl)-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraene-1-carboxylate)