NP-MRD: Showing NP-Card for 26,37-dimethyl (1r,6r,7s,9s,10e,15r,20r,21r,24e,25r,26s,37s)-10,24-diethylidene-5-methyl-19-oxa-5,12,22,27-tetraazaundecacyclo[20.11.2.1⁹,¹⁵.1²¹,²⁵.0¹,²⁰.0²,¹⁸.0⁴,¹⁶.0⁶,¹⁵.0⁷,¹².0²⁰,²⁷.0²⁸,³³]heptatriaconta-2(18),3,16,28,30,32-hexaene-26,37-dicarboxylate (NP0303623)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 18:08:10 UTC

Updated at

2022-09-10 18:08:10 UTC

NP-MRD ID

NP0303623

Secondary Accession Numbers

None

Natural Product Identification

Common Name

26,37-dimethyl (1r,6r,7s,9s,10e,15r,20r,21r,24e,25r,26s,37s)-10,24-diethylidene-5-methyl-19-oxa-5,12,22,27-tetraazaundecacyclo[20.11.2.1⁹,¹⁵.1²¹,²⁵.0¹,²⁰.0²,¹⁸.0⁴,¹⁶.0⁶,¹⁵.0⁷,¹².0²⁰,²⁷.0²⁸,³³]heptatriaconta-2(18),3,16,28,30,32-hexaene-26,37-dicarboxylate

Description

26,37-Dimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-diethylidene-5-methyl-19-oxa-5,12,22,27-tetraazaundecacyclo[20.11.2.1⁹,¹⁵.1²¹,²⁵.0¹,²⁰.0²,¹⁸.0⁴,¹⁶.0⁶,¹⁵.0⁷,¹².0²⁰,²⁷.0²⁸,³³]Heptatriaconta-2(18),3,16,28,30,32-hexaene-26,37-dicarboxylate belongs to the class of organic compounds known as pleiocarpaman alkaloids. These are alkaloids with a structure that is based on the pleiocarpaman skeleton. These alkaloids arise from the cyclization of a corynantheine precursor via C-16 to N-1. Based on a literature review very few articles have been published on 26,37-dimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-diethylidene-5-methyl-19-oxa-5,12,22,27-tetraazaundecacyclo[20.11.2.1⁹,¹⁵.1²¹,²⁵.0¹,²⁰.0²,¹⁸.0⁴,¹⁶.0⁶,¹⁵.0⁷,¹².0²⁰,²⁷.0²⁸,³³]Heptatriaconta-2(18),3,16,28,30,32-hexaene-26,37-dicarboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102220082D          

 50 60  0  0  1  0            999 V2000
    9.4685    2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1496    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    1.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9507    1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    0.7469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8959    0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5530    1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964    2.0085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4041    1.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733    1.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    0.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506    0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3778    0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1540    0.6743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160   -0.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7388    1.2097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2267    1.4612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2545    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7747    2.5601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7612    2.7560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4657    3.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9850    4.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6509    3.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553    4.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    0.5045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7364   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894   -0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268    0.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    1.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    3.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064    2.5607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0367    1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    1.1741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9081    1.0841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0676    1.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    1.6822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593    1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    1.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620    1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893    0.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4017    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    2.5293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3676    3.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926    3.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527    3.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  6  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 19  1  6  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 12  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  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
 31 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  6  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  0  0  0  0
 11 38  1  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 26 45  1  0  0  0  0
 39 46  1  0  0  0  0
 34 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          2D

 96106  0  0  0  0  0  0  0  0999 V2000
   -4.5092  -11.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0826  -11.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707  -10.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -9.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -8.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -7.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -6.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -5.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168   -4.4344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2168   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -5.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -7.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -7.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855   -9.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -6.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117   -8.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820   -8.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791   -8.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879  -10.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    5.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    7.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    7.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    4.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.7135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424    4.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342    4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057    2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    4.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651    5.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    6.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    6.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    7.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457  -13.4070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727  -10.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9358  -12.4439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679  -12.5205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -9.8208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354  -11.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216   -8.9672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -7.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969   -6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010   -4.9161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -3.1443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -1.2902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2168   -2.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340   -5.9233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168   -4.4344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -5.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -6.1115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0727   -7.5264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619   -6.1298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120   -9.5095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215   -7.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -9.9756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975  -10.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966  -11.6698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419    0.4816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6324    1.9624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770    3.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625    4.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    6.6005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774    5.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130    7.9427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822    9.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    6.1194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949    8.0095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    5.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210    1.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    3.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    1.5487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152    5.8593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443    6.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5076    3.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    0.9068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603    4.6891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891    8.3885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    8.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.4333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 50 49  1  0
 49 47  1  0
 47 48  2  0
 47 46  1  0
 46 34  1  0
 34 35  1  0
 35 36  1  0
 36 29  1  0
 29 28  1  0
 28 27  1  0
 26 27  1  6
 26 45  1  0
 45 44  2  0
 44 43  1  0
 43 42  2  0
 42 41  1  0
 41 40  2  0
 40 39  1  0
 39 37  1  0
 37 38  1  1
 38 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 21  8  1  0
  8  7  1  6
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  8  9  1  0
  9 10  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 39 46  1  0
 10 11  1  0
 31 34  1  0
 37 36  1  0
  9 14  1  0
 37 26  1  0
  8 17  1  0
 12 26  1  0
  5 18  1  0
 40 45  1  0
  3 20  1  0
 50 94  1  0
 50 95  1  0
 50 96  1  0
 46 93  1  1
 34 85  1  6
 35 86  1  0
 35 87  1  0
 36 88  1  1
 28 77  1  0
 28 78  1  0
 27 75  1  0
 27 76  1  0
 44 92  1  0
 43 91  1  0
 42 90  1  0
 41 89  1  0
 13 62  1  0
 16 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  1
 18 67  1  6
 19 68  1  0
 19 69  1  0
 20 70  1  6
 21 71  1  6
 25 72  1  0
 25 73  1  0
 25 74  1  0
  7 59  1  0
  7 60  1  0
  6 57  1  0
  6 58  1  0
  4 55  1  0
  4 56  1  0
  2 54  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 10 61  1  0
 30 79  1  0
 30 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
M  END


  Mrv1652309102220082D          

 50 60  0  0  1  0            999 V2000
    9.4685    2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1496    1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    1.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9507    1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    0.7469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8959    0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5530    1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964    2.0085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4041    1.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733    1.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    0.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506    0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3778    0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1540    0.6743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160   -0.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7388    1.2097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2267    1.4612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2545    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7747    2.5601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7612    2.7560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4657    3.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9850    4.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6509    3.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553    4.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    0.5045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7364   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894   -0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268    0.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    1.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    3.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064    2.5607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0367    1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    1.1741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9081    1.0841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0676    1.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    1.6822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593    1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    1.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620    1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893    0.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4017    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    2.5293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3676    3.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926    3.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527    3.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  6  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 19  1  6  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 12  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  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
 31 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  6  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  0  0  0  0
 11 38  1  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 26 45  1  0  0  0  0
 39 46  1  0  0  0  0
 34 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303623

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@H]1[C@@H]2C[C@H]3N(CC[C@]45C6=CC=CC=C6N1[C@]34OC1=C5C=C3N(C)[C@H]4[C@@H]5C[C@H]6[C@H](C(=O)OC)[C@]4(CCN5C\C6=C\C)C3=C1)C\C2=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C41H46N4O5/c1-6-22-20-43-14-12-39-27-19-32-28(18-30(27)42(3)36(39)31(43)16-24(22)34(39)37(46)48-4)40-13-15-44-21-23(7-2)25-17-33(44)41(40,50-32)45(35(25)38(47)49-5)29-11-9-8-10-26(29)40/h6-11,18-19,24-25,31,33-36H,12-17,20-21H2,1-5H3/b22-6-,23-7-/t24-,25-,31+,33-,34-,35+,36+,39+,40-,41+/m1/s1

> <INCHI_KEY>
DQCQZSHDSKTQMX-SWLLEWQSSA-N

> <FORMULA>
C41H46N4O5

> <MOLECULAR_WEIGHT>
674.842

> <EXACT_MASS>
674.346820597

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
56.54166319856516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
26,37-dimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-diethylidene-5-methyl-19-oxa-5,12,22,27-tetraazaundecacyclo[20.11.2.1^{9,15}.1^{21,25}.0^{1,20}.0^{2,18}.0^{4,16}.0^{6,15}.0^{7,12}.0^{20,27}.0^{28,33}]heptatriaconta-2(18),3,16,28,30,32-hexaene-26,37-dicarboxylate

> <JCHEM_LOGP>
5.084006962999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.666219019713324

> <JCHEM_POLAR_SURFACE_AREA>
74.79

> <JCHEM_REFRACTIVITY>
202.65579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
26,37-dimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-diethylidene-5-methyl-19-oxa-5,12,22,27-tetraazaundecacyclo[20.11.2.1^{9,15}.1^{21,25}.0^{1,20}.0^{2,18}.0^{4,16}.0^{6,15}.0^{7,12}.0^{20,27}.0^{28,33}]heptatriaconta-2(18),3,16,28,30,32-hexaene-26,37-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      17.675   5.086   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.079   3.666   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.552   3.471   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.841   1.872   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      13.177   1.394   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      11.006   1.691   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.366   2.743   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.567   3.749   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.088   3.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.779   4.132   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.604   3.524   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.373   1.866   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.681   1.054   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.039   1.781   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      11.487   1.259   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      11.790  -0.251   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.579   2.258   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.490   2.728   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.542   4.473   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.513   4.779   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.621   5.145   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.069   6.582   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.039   7.779   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.548   6.824   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.997   8.261   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.059   0.942   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.108  -0.451   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.527  -0.165   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       2.850   1.362   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.699   2.522   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.108   4.174   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.960   5.201   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.275   6.708   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.745   4.780   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.802   3.687   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.003   2.192   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.428   2.024   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.726   3.515   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       6.519   3.140   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       8.137   2.355   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.994   3.387   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.529   2.913   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.207   1.407   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.350   0.375   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.815   0.849   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.521   4.721   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.286   6.058   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.826   6.063   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.512   7.389   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.277   8.725   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   17   21                                             
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   38                                                  
CONECT   12   11   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    8   18                                                  
CONECT   18   17    5   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19    3   21                                                  
CONECT   21   20    8   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   12   27   37   45                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   46                                                  
CONECT   35   34   36                                                       
CONECT   36   35   29   37                                                  
CONECT   37   36   26   38   39                                             
CONECT   38   37   11                                                       
CONECT   39   37   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40   26                                                  
CONECT   46   39   34   47                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  120    0
END

View in JSmol

Synonyms

Value	Source
26,37-Dimethyl (1R,6R,7S,9S,10E,15R,20R,21R,24E,25R,26S,37S)-10,24-diethylidene-5-methyl-19-oxa-5,12,22,27-tetraazaundecacyclo[20.11.2.1,.1,.0,.0,.0,.0,.0,.0,.0,]heptatriaconta-2(18),3,16,28,30,32-hexaene-26,37-dicarboxylic acid	Generator

Chemical Formula

C₄₁H₄₆N₄O₅

Average Mass

674.8420 Da

Monoisotopic Mass

674.34682 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H]1[C@@H]2C[C@H]3N(CC[C@]45C6=CC=CC=C6N1[C@]34OC1=C5C=C3N(C)[C@H]4[C@@H]5C[C@H]6[C@H](C(=O)OC)[C@]4(CCN5C\C6=C\C)C3=C1)C\C2=C\C

InChI Identifier

InChI=1S/C41H46N4O5/c1-6-22-20-43-14-12-39-27-19-32-28(18-30(27)42(3)36(39)31(43)16-24(22)34(39)37(46)48-4)40-13-15-44-21-23(7-2)25-17-33(44)41(40,50-32)45(35(25)38(47)49-5)29-11-9-8-10-26(29)40/h6-11,18-19,24-25,31,33-36H,12-17,20-21H2,1-5H3/b22-6-,23-7-/t24-,25-,31+,33-,34-,35+,36+,39+,40-,41+/m1/s1

InChI Key

DQCQZSHDSKTQMX-SWLLEWQSSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pleiocarpaman alkaloids. These are alkaloids with a structure that is based on the pleiocarpaman skeleton. These alkaloids arise from the cyclization of a corynantheine precursor via C-16 to N-1.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Pleiocarpaman alkaloids

Sub Class

Not Available

Direct Parent

Pleiocarpaman alkaloids

Alternative Parents

Substituents

Pleiocarpaman skeleton
Indolo[3,2-1de][1,5]naphthyridine
Alpha-amino acid ester
Beta-carboline
Carbazole
Pyridoindole
Diazanaphthalene
Alpha-amino acid or derivatives
Naphthyridine
Quinolizidine
Coumaran
Indole or derivatives
Piperidinecarboxylic acid
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Aralkylamine
Benzenoid
Piperidine
Dicarboxylic acid or derivatives
Methyl ester
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organooxygen compound
Amine
Organic nitrogen 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

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

162927098

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]