NP-MRD: Showing NP-Card for methyl (10r,28r,29r)-10,28-diethyl-2-oxa-6,14,24,37-tetraazaundecacyclo[26.9.2.1¹⁰,¹⁴.0¹,³⁰.0³,²⁰.0⁵,¹⁸.0⁷,¹⁷.0²²,³⁰.0²⁴,²⁹.0³¹,³⁶.0¹⁷,⁴⁰]tetraconta-3(20),4,7,11,18,31,33,35-octaene-38-carboxylate (NP0281935)

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Record Information

Version

2.0

Created at

2022-09-09 08:34:13 UTC

Updated at

2022-09-09 08:34:13 UTC

NP-MRD ID

NP0281935

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (10r,28r,29r)-10,28-diethyl-2-oxa-6,14,24,37-tetraazaundecacyclo[26.9.2.1¹⁰,¹⁴.0¹,³⁰.0³,²⁰.0⁵,¹⁸.0⁷,¹⁷.0²²,³⁰.0²⁴,²⁹.0³¹,³⁶.0¹⁷,⁴⁰]tetraconta-3(20),4,7,11,18,31,33,35-octaene-38-carboxylate

Description

Melomorsine 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 (10r,28r,29r)-10,28-diethyl-2-oxa-6,14,24,37-tetraazaundecacyclo[26.9.2.1¹⁰,¹⁴.0¹,³⁰.0³,²⁰.0⁵,¹⁸.0⁷,¹⁷.0²²,³⁰.0²⁴,²⁹.0³¹,³⁶.0¹⁷,⁴⁰]tetraconta-3(20),4,7,11,18,31,33,35-octaene-38-carboxylate is found in Melodinus fusiformis. Based on a literature review very few articles have been published on Melomorsine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092210342D          

 48 58  0  0  1  0            999 V2000
    9.7044   -0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1530    0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3459   -0.0407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8972   -0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6414   -1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8343   -1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -0.9956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186   -0.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333    0.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873    0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2431    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6017    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    1.6724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083    1.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015    1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029   -0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1623    0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476   -0.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259   -0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810   -1.3304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -1.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406   -0.0076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8885    0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248    0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522    0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913    2.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    2.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871    3.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680    0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896    0.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701    0.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9564   -0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927   -0.5130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7767    1.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5387   -0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 10 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 22 45  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 24  1  6  0  0  0
 28 46  1  0  0  0  0
 37 47  1  0  0  0  0
 17 47  1  0  0  0  0
 10 48  1  0  0  0  0
  7 48  1  0  0  0  0
  3 48  1  0  0  0  0
M  END

     RDKit          3D

 96106  0  0  0  0  0  0  0  0999 V2000
    8.0218   -2.3018   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613   -1.9332   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171   -0.4394   -0.3214 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1810    0.1855   -1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7263    0.5714   -2.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781    0.3701   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    0.7064   -1.6161 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141    1.9858   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8796   -0.2529    2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490    0.0430    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137   -0.2363    2.7139 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -0.0025    1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0329    0.1076    1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948    0.4282   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    0.5236   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775    0.3162    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    0.7007   -1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    1.2728   -0.8091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3850    2.3578   -1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899    2.3968   -0.9768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346    3.2072    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408    3.2918    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3425    1.9166    1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509    0.8770    0.3020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5107    0.6188   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1292    1.7643   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6241   -1.8356    2.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8114    0.2318   -0.5017 C   0  0  2  0  0  0  0  0  0  0  0  0
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 46 28  1  0
 20 15  1  0
 31 28  1  0
 10 11  1  0
 46 24  1  0
 48  3  1  0
 45 22  1  0
 48  7  1  0
 19 18  1  0
 45 37  1  0
 44 39  1  0
 30 81  1  0
 30 82  1  0
 30 83  1  0
 29 79  1  0
 29 80  1  0
 27 77  1  0
 27 78  1  0
 26 75  1  0
 26 76  1  0
 25 73  1  0
 25 74  1  0
 23 71  1  0
 23 72  1  0
 22 70  1  1
 21 68  1  0
 21 69  1  0
 38 90  1  0
 40 91  1  0
 41 92  1  0
 42 93  1  0
 43 94  1  0
 46 95  1  6
 32 86  1  1
 31 84  1  0
 31 85  1  0
 36 87  1  0
 36 88  1  0
 36 89  1  0
 16 66  1  0
 14 65  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
  2 52  1  0
  2 53  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 48 96  1  6
 19 67  1  0
M  END


  Mrv1652309092210342D          

 48 58  0  0  1  0            999 V2000
    9.7044   -0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1530    0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3459   -0.0407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8972   -0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6414   -1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8343   -1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -0.9956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186   -0.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333    0.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873    0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2431    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6017    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    1.6724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083    1.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015    1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029   -0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1623    0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476   -0.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259   -0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810   -1.3304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -1.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406   -0.0076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8885    0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248    0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522    0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913    2.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    2.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871    3.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680    0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896    0.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701    0.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564   -0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927   -0.5130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7767    1.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5387   -0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 10 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 22 45  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 24  1  6  0  0  0
 28 46  1  0  0  0  0
 37 47  1  0  0  0  0
 17 47  1  0  0  0  0
 10 48  1  0  0  0  0
  7 48  1  0  0  0  0
  3 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281935

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@]12CCCN3CC4CC5=C(OC6(NC7=CC=CC=C7C46[C@@H]13)C(C2)C(=O)OC)C=C1NC2=CC[C@]3(CC)C=CCN4CCC2(C34)C1=C5

> <INCHI_IDENTIFIER>
InChI=1S/C41H48N4O3/c1-4-37-13-8-17-44-19-16-39(35(37)44)28-21-25-20-26-24-45-18-9-14-38(5-2)23-29(34(46)47-3)41(48-32(25)22-31(28)42-33(39)12-15-37)40(26,36(38)45)27-10-6-7-11-30(27)43-41/h6-8,10-13,21-22,26,29,35-36,42-43H,4-5,9,14-20,23-24H2,1-3H3/t26?,29?,35?,36-,37+,38-,39?,40?,41?/m1/s1

> <INCHI_KEY>
ULEIPIBNAUMOML-WWEBMVIBSA-N

> <FORMULA>
C41H48N4O3

> <MOLECULAR_WEIGHT>
644.86

> <EXACT_MASS>
644.372641422

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
72.03948733587058

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (10R,28R,29R)-10,28-diethyl-2-oxa-6,14,24,37-tetraazaundecacyclo[26.9.2.1^{10,14}.0^{1,30}.0^{3,20}.0^{5,18}.0^{7,17}.0^{22,30}.0^{24,29}.0^{31,36}.0^{17,40}]tetraconta-3(20),4,7,11,18,31,33,35-octaene-38-carboxylate

> <JCHEM_LOGP>
5.505060355015294

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.645998014467587

> <JCHEM_PKA_STRONGEST_BASIC>
10.488257325335166

> <JCHEM_POLAR_SURFACE_AREA>
66.07000000000001

> <JCHEM_REFRACTIVITY>
192.13679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (10R,28R,29R)-10,28-diethyl-2-oxa-6,14,24,37-tetraazaundecacyclo[26.9.2.1^{10,14}.0^{1,30}.0^{3,20}.0^{5,18}.0^{7,17}.0^{22,30}.0^{24,29}.0^{31,36}.0^{17,40}]tetraconta-3(20),4,7,11,18,31,33,35-octaene-38-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      18.115  -0.903   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.086   0.243   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.579  -0.076   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.608  -1.221   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.131  -2.686   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.624  -3.004   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      13.595  -1.859   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      11.795  -1.405   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.635   0.126   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.043   0.751   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.521   2.215   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.027   2.534   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.056   1.388   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      12.276   3.122   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      11.029   2.218   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.523   2.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.491   1.396   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.965  -0.069   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.471  -0.391   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.503   0.753   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.116  -1.353   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.582  -1.489   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.702  -2.860   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       3.885  -2.483   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.459  -3.066   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.242  -2.122   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.450  -0.597   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.876  -0.014   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.659   0.929   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.233   0.347   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.084   1.512   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.510   2.094   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.718   3.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.144   4.202   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.501   4.563   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.709   6.089   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.727   1.151   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       7.074   1.022   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       7.971   0.067   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.541   1.546   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.045   1.913   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.979   0.801   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.325  -0.879   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.905  -1.045   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.519  -0.375   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.093  -0.958   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.050   1.939   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.072  -0.394   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13   48                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   48                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20   48                                             
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    3                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   47                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15   10                                                  
CONECT   21   18   22                                                       
CONECT   22   21   23   45                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   46                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31   46                                             
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   32   38   45   47                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39   45                                                  
CONECT   45   44   22   37   46                                             
CONECT   46   45   24   28                                                  
CONECT   47   37   17                                                       
CONECT   48   10    7    3                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₈N₄O₃

Average Mass

644.8600 Da

Monoisotopic Mass

644.37264 Da

IUPAC Name

methyl (10R,28R,29R)-10,28-diethyl-2-oxa-6,14,24,37-tetraazaundecacyclo[26.9.2.1^{10,14}.0^{1,30}.0^{3,20}.0^{5,18}.0^{7,17}.0^{22,30}.0^{24,29}.0^{31,36}.0^{17,40}]tetraconta-3(20),4,7,11,18,31,33,35-octaene-38-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@]12CCCN3CC4CC5=C(OC6(NC7=CC=CC=C7C46[C@@H]13)C(C2)C(=O)OC)C=C1NC2=CC[C@]3(CC)C=CCN4CCC2(C34)C1=C5

InChI Identifier

InChI=1S/C41H48N4O3/c1-4-37-13-8-17-44-19-16-39(35(37)44)28-21-25-20-26-24-45-18-9-14-38(5-2)23-29(34(46)47-3)41(48-32(25)22-31(28)42-33(39)12-15-37)40(26,36(38)45)27-10-6-7-11-30(27)43-41/h6-8,10-13,21-22,26,29,35-36,42-43H,4-5,9,14-20,23-24H2,1-3H3/t26?,29?,35?,36-,37+,38-,39?,40?,41?/m1/s1

InChI Key

ULEIPIBNAUMOML-WWEBMVIBSA-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
Melodinus fusiformis	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
Quinolidine
Indolizidine
Dihydroindole
Indole or derivatives
Aralkylamine
Secondary aliphatic/aromatic amine
Benzenoid
N-alkylpyrrolidine
Piperidine
Methyl ester
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Enamine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.51	ChemAxon
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	10.49	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	192.14 m³·mol⁻¹	ChemAxon
Polarizability	72.04 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102469734

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (10r,28r,29r)-10,28-diethyl-2-oxa-6,14,24,37-tetraazaundecacyclo[26.9.2.1¹⁰,¹⁴.0¹,³⁰.0³,²⁰.0⁵,¹⁸.0⁷,¹⁷.0²²,³⁰.0²⁴,²⁹.0³¹,³⁶.0¹⁷,⁴⁰]tetraconta-3(20),4,7,11,18,31,33,35-octaene-38-carboxylate (NP0281935)

MOL for NP0281935 (methyl (10r,28r,29r)-10,28-diethyl-2-oxa-6,14,24,37-tetraazaundecacyclo[26.9.2.1¹⁰,¹⁴.0¹,³⁰.0³,²⁰.0⁵,¹⁸.0⁷,¹⁷.0²²,³⁰.0²⁴,²⁹.0³¹,³⁶.0¹⁷,⁴⁰]tetraconta-3(20),4,7,11,18,31,33,35-octaene-38-carboxylate)

3D MOL for NP0281935 (methyl (10r,28r,29r)-10,28-diethyl-2-oxa-6,14,24,37-tetraazaundecacyclo[26.9.2.1¹⁰,¹⁴.0¹,³⁰.0³,²⁰.0⁵,¹⁸.0⁷,¹⁷.0²²,³⁰.0²⁴,²⁹.0³¹,³⁶.0¹⁷,⁴⁰]tetraconta-3(20),4,7,11,18,31,33,35-octaene-38-carboxylate)

3D SDF for NP0281935 (methyl (10r,28r,29r)-10,28-diethyl-2-oxa-6,14,24,37-tetraazaundecacyclo[26.9.2.1¹⁰,¹⁴.0¹,³⁰.0³,²⁰.0⁵,¹⁸.0⁷,¹⁷.0²²,³⁰.0²⁴,²⁹.0³¹,³⁶.0¹⁷,⁴⁰]tetraconta-3(20),4,7,11,18,31,33,35-octaene-38-carboxylate)

3D-SDF for NP0281935 (methyl (10r,28r,29r)-10,28-diethyl-2-oxa-6,14,24,37-tetraazaundecacyclo[26.9.2.1¹⁰,¹⁴.0¹,³⁰.0³,²⁰.0⁵,¹⁸.0⁷,¹⁷.0²²,³⁰.0²⁴,²⁹.0³¹,³⁶.0¹⁷,⁴⁰]tetraconta-3(20),4,7,11,18,31,33,35-octaene-38-carboxylate)

PDB for NP0281935 (methyl (10r,28r,29r)-10,28-diethyl-2-oxa-6,14,24,37-tetraazaundecacyclo[26.9.2.1¹⁰,¹⁴.0¹,³⁰.0³,²⁰.0⁵,¹⁸.0⁷,¹⁷.0²²,³⁰.0²⁴,²⁹.0³¹,³⁶.0¹⁷,⁴⁰]tetraconta-3(20),4,7,11,18,31,33,35-octaene-38-carboxylate)

3D PDB for NP0281935 (methyl (10r,28r,29r)-10,28-diethyl-2-oxa-6,14,24,37-tetraazaundecacyclo[26.9.2.1¹⁰,¹⁴.0¹,³⁰.0³,²⁰.0⁵,¹⁸.0⁷,¹⁷.0²²,³⁰.0²⁴,²⁹.0³¹,³⁶.0¹⁷,⁴⁰]tetraconta-3(20),4,7,11,18,31,33,35-octaene-38-carboxylate)

SMILES for NP0281935 (methyl (10r,28r,29r)-10,28-diethyl-2-oxa-6,14,24,37-tetraazaundecacyclo[26.9.2.1¹⁰,¹⁴.0¹,³⁰.0³,²⁰.0⁵,¹⁸.0⁷,¹⁷.0²²,³⁰.0²⁴,²⁹.0³¹,³⁶.0¹⁷,⁴⁰]tetraconta-3(20),4,7,11,18,31,33,35-octaene-38-carboxylate)

INCHI for NP0281935 (methyl (10r,28r,29r)-10,28-diethyl-2-oxa-6,14,24,37-tetraazaundecacyclo[26.9.2.1¹⁰,¹⁴.0¹,³⁰.0³,²⁰.0⁵,¹⁸.0⁷,¹⁷.0²²,³⁰.0²⁴,²⁹.0³¹,³⁶.0¹⁷,⁴⁰]tetraconta-3(20),4,7,11,18,31,33,35-octaene-38-carboxylate)

Structure for NP0281935 (methyl (10r,28r,29r)-10,28-diethyl-2-oxa-6,14,24,37-tetraazaundecacyclo[26.9.2.1¹⁰,¹⁴.0¹,³⁰.0³,²⁰.0⁵,¹⁸.0⁷,¹⁷.0²²,³⁰.0²⁴,²⁹.0³¹,³⁶.0¹⁷,⁴⁰]tetraconta-3(20),4,7,11,18,31,33,35-octaene-38-carboxylate)

3D Structure for NP0281935 (methyl (10r,28r,29r)-10,28-diethyl-2-oxa-6,14,24,37-tetraazaundecacyclo[26.9.2.1¹⁰,¹⁴.0¹,³⁰.0³,²⁰.0⁵,¹⁸.0⁷,¹⁷.0²²,³⁰.0²⁴,²⁹.0³¹,³⁶.0¹⁷,⁴⁰]tetraconta-3(20),4,7,11,18,31,33,35-octaene-38-carboxylate)