NP-MRD: Showing NP-Card for cepharanthine-2'alpha-N-oxide (NP0043403)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-21 00:49:16 UTC

Updated at

2021-06-30 00:19:04 UTC

NP-MRD ID

NP0043403

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cepharanthine-2'alpha-N-oxide

Provided By

JEOL Database JEOL Logo

Description

cepharanthine-2'alpha-N-oxide is found in Stephania epigaea. It was first documented in 2013 (Lv, J. -J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102493D          

 84 91  0  0  0  0            999 V2000
   -1.7195   -0.7058    7.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359   -0.9387    6.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320    0.0379    5.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    1.1860    5.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    2.1100    4.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    1.9182    3.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    0.7828    3.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -0.1672    4.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -1.3089    4.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791   -2.1654    3.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943   -2.4925    2.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -3.3669    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -3.9365    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635   -3.6339    1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049   -2.7549    2.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515   -4.8501   -0.2784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1361   -4.1589   -1.6661 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0395   -3.2315   -1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -3.7261   -2.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -2.9351   -2.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -1.6821   -2.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -1.1681   -1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334   -1.8976   -1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363   -1.4229   -0.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -0.1324   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600    0.5662   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    1.9209   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571    2.5633   -1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035    1.8366   -2.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664    0.4880   -2.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -0.1411   -3.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -1.0195   -4.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293    4.0132   -1.6651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8040    4.7296   -0.3224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5773    3.9684    0.6691 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9697    3.7828    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179    2.6711    0.9808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7665    2.9096    2.0088 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4396    0.0791   -1.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    0.3187   -1.5495 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3686   -0.8168   -2.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -5.0259   -3.4337 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9303   -5.9335   -3.0703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3523   -5.1701   -2.8210 N   0  3  1  0  0  4  0  0  0  0  0  0
   -1.4601   -6.1373   -2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295   -4.5150   -3.9823 O   0  5  0  0  0  1  0  0  0  0  0  0
   -2.7858   -0.6685    7.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -1.5480    8.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    0.2043    7.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    1.3894    6.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053    2.9876    4.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337    0.6141    2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -2.0696    3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347   -3.5883    1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -4.0612    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939   -2.5159    2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -5.5137   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -5.5075   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -3.5856   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960   -3.2817   -3.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718    0.0417    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    2.3190   -3.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -1.7194   -3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554   -0.4386   -4.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -1.5986   -4.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605    4.0682   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519    4.5297   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138    4.9515    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    5.7096   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365    4.7492    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5484    3.3418    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835    3.1383   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    2.0311    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    3.9077    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    2.9046    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    1.1665   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045    0.5811   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243   -4.7725   -4.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -5.5850   -3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -6.5113   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -6.6392   -3.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309   -6.8214   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -5.5551   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -6.6963   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 37  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 15 10  1  0  0  0  0
 37 38  1  0  0  0  0
 10 11  2  0  0  0  0
 38  6  1  0  0  0  0
 10  9  1  0  0  0  0
  6  5  1  0  0  0  0
 21 41  1  0  0  0  0
  5  4  2  0  0  0  0
 41 40  1  0  0  0  0
  4  3  1  0  0  0  0
 40 39  1  0  0  0  0
  3  8  2  0  0  0  0
 39 22  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  2  0  0  0  0
 12 13  2  0  0  0  0
 30 31  1  0  0  0  0
 27 26  2  0  0  0  0
 31 32  1  0  0  0  0
 25 24  1  0  0  0  0
  3  2  1  0  0  0  0
  8  9  1  0  0  0  0
 26 25  1  0  0  0  0
  2  1  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 30  2  0  0  0  0
 17 16  1  0  0  0  0
 13 16  1  0  0  0  0
 19 18  2  0  0  0  0
 23 18  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  2  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 19 42  1  0  0  0  0
 18 17  1  0  0  0  0
 17 44  1  0  0  0  0
 44 43  1  0  0  0  0
 43 42  1  0  0  0  0
 19 20  1  0  0  0  0
 44 45  1  0  0  0  0
 20 21  2  0  0  0  0
 17 59  1  1  0  0  0
 22 21  1  0  0  0  0
 44 46  1  6  0  0  0
 11 12  1  0  0  0  0
 35 36  1  0  0  0  0
 14 15  2  0  0  0  0
 37 73  1  1  0  0  0
 11 53  1  0  0  0  0
 12 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  0  0  0  0
 20 60  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 26 61  1  0  0  0  0
 29 62  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
  5 51  1  0  0  0  0
  4 50  1  0  0  0  0
  7 52  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 43 80  1  0  0  0  0
 43 81  1  0  0  0  0
 42 78  1  0  0  0  0
 42 79  1  0  0  0  0
 45 82  1  0  0  0  0
 45 83  1  0  0  0  0
 45 84  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
M  CHG  2  44   1  46  -1
M  END

     RDKit          3D

 84 91  0  0  0  0  0  0  0  0999 V2000
   -1.7195   -0.7058    7.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359   -0.9387    6.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320    0.0379    5.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    1.1860    5.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    2.1100    4.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    1.9182    3.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    0.7828    3.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -0.1672    4.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -1.3089    4.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791   -2.1654    3.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943   -2.4925    2.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -3.3669    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -3.9365    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635   -3.6339    1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049   -2.7549    2.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515   -4.8501   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -4.1589   -1.6661 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0395   -3.2315   -1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -3.7261   -2.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -2.9351   -2.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -1.6821   -2.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -1.1681   -1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334   -1.8976   -1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363   -1.4229   -0.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -0.1324   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600    0.5662   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    1.9209   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571    2.5633   -1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035    1.8366   -2.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664    0.4880   -2.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -0.1411   -3.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -1.0195   -4.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293    4.0132   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040    4.7296   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    3.9684    0.6691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    3.7828    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179    2.6711    0.9808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7665    2.9096    2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396    0.0791   -1.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    0.3187   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686   -0.8168   -2.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -5.0259   -3.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   -5.9335   -3.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -5.1701   -2.8210 N   0  0  1  0  0  4  0  0  0  0  0  0
   -1.4601   -6.1373   -2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295   -4.5150   -3.9823 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.7858   -0.6685    7.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -1.5480    8.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    0.2043    7.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    1.3894    6.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053    2.9876    4.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337    0.6141    2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -2.0696    3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347   -3.5883    1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -4.0612    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939   -2.5159    2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -5.5137   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -5.5075   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -3.5856   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960   -3.2817   -3.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718    0.0417    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    2.3190   -3.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -1.7194   -3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554   -0.4386   -4.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -1.5986   -4.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605    4.0682   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519    4.5297   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138    4.9515    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    5.7096   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365    4.7492    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5484    3.3418    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835    3.1383   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    2.0311    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    3.9077    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    2.9046    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    1.1665   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045    0.5811   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243   -4.7725   -4.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -5.5850   -3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -6.5113   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -6.6392   -3.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309   -6.8214   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -5.5551   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -6.6963   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 37  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 37  1  0
 15 10  1  0
 37 38  1  0
 10 11  2  0
 38  6  1  0
 10  9  1  0
  6  5  1  0
 21 41  1  0
  5  4  2  0
 41 40  1  0
  4  3  1  0
 40 39  1  0
  3  8  2  0
 39 22  1  0
  8  7  1  0
  7  6  2  0
 12 13  2  0
 30 31  1  0
 27 26  2  0
 31 32  1  0
 25 24  1  0
  3  2  1  0
  8  9  1  0
 26 25  1  0
  2  1  1  0
 22 23  2  0
 23 24  1  0
 25 30  2  0
 17 16  1  0
 13 16  1  0
 19 18  2  0
 23 18  1  0
 30 29  1  0
 29 28  2  0
 27 28  1  0
 13 14  1  0
 19 42  1  0
 18 17  1  0
 17 44  1  0
 44 43  1  0
 43 42  1  0
 19 20  1  0
 44 45  1  0
 20 21  2  0
 17 59  1  1
 22 21  1  0
 44 46  1  6
 11 12  1  0
 35 36  1  0
 14 15  2  0
 37 73  1  1
 11 53  1  0
 12 54  1  0
 14 55  1  0
 15 56  1  0
 20 60  1  0
 40 76  1  0
 40 77  1  0
 26 61  1  0
 29 62  1  0
 33 66  1  0
 33 67  1  0
 34 68  1  0
 34 69  1  0
 38 74  1  0
 38 75  1  0
  5 51  1  0
  4 50  1  0
  7 52  1  0
 32 63  1  0
 32 64  1  0
 32 65  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 16 57  1  0
 16 58  1  0
 43 80  1  0
 43 81  1  0
 42 78  1  0
 42 79  1  0
 45 82  1  0
 45 83  1  0
 45 84  1  0
 36 70  1  0
 36 71  1  0
 36 72  1  0
M  CHG  2  44   1  46  -1
M  END


  Mrv1652306212102493D          

 84 91  0  0  0  0            999 V2000
   -1.7195   -0.7058    7.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359   -0.9387    6.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320    0.0379    5.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    1.1860    5.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    2.1100    4.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    1.9182    3.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    0.7828    3.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -0.1672    4.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -1.3089    4.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791   -2.1654    3.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943   -2.4925    2.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -3.3669    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -3.9365    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635   -3.6339    1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049   -2.7549    2.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515   -4.8501   -0.2784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1361   -4.1589   -1.6661 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0395   -3.2315   -1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -3.7261   -2.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -2.9351   -2.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -1.6821   -2.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -1.1681   -1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334   -1.8976   -1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363   -1.4229   -0.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -0.1324   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600    0.5662   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    1.9209   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571    2.5633   -1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035    1.8366   -2.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664    0.4880   -2.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -0.1411   -3.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -1.0195   -4.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293    4.0132   -1.6651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8040    4.7296   -0.3224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5773    3.9684    0.6691 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9697    3.7828    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179    2.6711    0.9808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7665    2.9096    2.0088 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4396    0.0791   -1.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    0.3187   -1.5495 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3686   -0.8168   -2.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -5.0259   -3.4337 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9303   -5.9335   -3.0703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3523   -5.1701   -2.8210 N   0  3  1  0  0  4  0  0  0  0  0  0
   -1.4601   -6.1373   -2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295   -4.5150   -3.9823 O   0  5  0  0  0  1  0  0  0  0  0  0
   -2.7858   -0.6685    7.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -1.5480    8.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    0.2043    7.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    1.3894    6.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053    2.9876    4.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337    0.6141    2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -2.0696    3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347   -3.5883    1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -4.0612    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939   -2.5159    2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -5.5137   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -5.5075   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -3.5856   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960   -3.2817   -3.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718    0.0417    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    2.3190   -3.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -1.7194   -3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554   -0.4386   -4.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -1.5986   -4.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605    4.0682   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519    4.5297   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138    4.9515    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    5.7096   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365    4.7492    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5484    3.3418    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835    3.1383   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    2.0311    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    3.9077    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    2.9046    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    1.1665   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045    0.5811   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243   -4.7725   -4.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -5.5850   -3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -6.5113   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -6.6392   -3.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309   -6.8214   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -5.5551   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -6.6963   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 37  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 15 10  1  0  0  0  0
 37 38  1  0  0  0  0
 10 11  2  0  0  0  0
 38  6  1  0  0  0  0
 10  9  1  0  0  0  0
  6  5  1  0  0  0  0
 21 41  1  0  0  0  0
  5  4  2  0  0  0  0
 41 40  1  0  0  0  0
  4  3  1  0  0  0  0
 40 39  1  0  0  0  0
  3  8  2  0  0  0  0
 39 22  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  2  0  0  0  0
 12 13  2  0  0  0  0
 30 31  1  0  0  0  0
 27 26  2  0  0  0  0
 31 32  1  0  0  0  0
 25 24  1  0  0  0  0
  3  2  1  0  0  0  0
  8  9  1  0  0  0  0
 26 25  1  0  0  0  0
  2  1  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 30  2  0  0  0  0
 17 16  1  0  0  0  0
 13 16  1  0  0  0  0
 19 18  2  0  0  0  0
 23 18  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  2  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 19 42  1  0  0  0  0
 18 17  1  0  0  0  0
 17 44  1  0  0  0  0
 44 43  1  0  0  0  0
 43 42  1  0  0  0  0
 19 20  1  0  0  0  0
 44 45  1  0  0  0  0
 20 21  2  0  0  0  0
 17 59  1  1  0  0  0
 22 21  1  0  0  0  0
 44 46  1  6  0  0  0
 11 12  1  0  0  0  0
 35 36  1  0  0  0  0
 14 15  2  0  0  0  0
 37 73  1  1  0  0  0
 11 53  1  0  0  0  0
 12 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  0  0  0  0
 20 60  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 26 61  1  0  0  0  0
 29 62  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
  5 51  1  0  0  0  0
  4 50  1  0  0  0  0
  7 52  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 43 80  1  0  0  0  0
 43 81  1  0  0  0  0
 42 78  1  0  0  0  0
 42 79  1  0  0  0  0
 45 82  1  0  0  0  0
 45 83  1  0  0  0  0
 45 84  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
M  CHG  2  44   1  46  -1
M  END
> <DATABASE_ID>
NP0043403

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C2=C([H])C([H])=C1OC1=C(OC([H])([H])[H])C([H])=C([H])C(=C1[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C3=C([H])C(OC([H])([H])[H])=C(OC4=C5OC([H])([H])OC5=C([H])C5=C4[C@]([H])(C2([H])[H])[N@+]([O-])(C([H])([H])[H])C([H])([H])C5([H])[H])C([H])=C13

> <INCHI_IDENTIFIER>
InChI=1S/C37H38N2O7/c1-38-13-11-24-18-31(42-4)33-20-27(24)28(38)15-23-7-10-30(41-3)32(17-23)45-26-8-5-22(6-9-26)16-29-35-25(12-14-39(29,2)40)19-34-36(37(35)46-33)44-21-43-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+,39+/m1/s1

> <INCHI_KEY>
RNMAGZPLDYDSJT-RCFCZGBRSA-N

> <FORMULA>
C37H38N2O7

> <MOLECULAR_WEIGHT>
622.718

> <EXACT_MASS>
622.267901572

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
66.97287519285938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13S,14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2^{16,19}.1^{3,10}.1^{21,25}.0^{4,8}.0^{31,35}.0^{14,39}]nonatriaconta-1(33),3,8,10(39),16,18,21,23,25(36),31,34,37-dodecaen-13-ium-13-olate

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
5.292463450333334

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.86471195479497

> <JCHEM_PKA_STRONGEST_BASIC>
7.887463922767019

> <JCHEM_POLAR_SURFACE_AREA>
81.68

> <JCHEM_REFRACTIVITY>
174.99999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(13S,14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2^{16,19}.1^{3,10}.1^{21,25}.0^{4,8}.0^{31,35}.0^{14,39}]nonatriaconta-1(33),3,8,10(39),16,18,21,23,25(36),31,34,37-dodecaen-13-ium-13-olate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 91  0  0  0  0  0  0  0  0999 V2000
   -1.7195   -0.7058    7.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359   -0.9387    6.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320    0.0379    5.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    1.1860    5.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    2.1100    4.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    1.9182    3.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    0.7828    3.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -0.1672    4.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -1.3089    4.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791   -2.1654    3.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943   -2.4925    2.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -3.3669    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -3.9365    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635   -3.6339    1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049   -2.7549    2.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515   -4.8501   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -4.1589   -1.6661 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0395   -3.2315   -1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -3.7261   -2.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -2.9351   -2.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -1.6821   -2.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -1.1681   -1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334   -1.8976   -1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363   -1.4229   -0.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -0.1324   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600    0.5662   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    1.9209   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571    2.5633   -1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035    1.8366   -2.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664    0.4880   -2.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -0.1411   -3.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -1.0195   -4.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293    4.0132   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040    4.7296   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    3.9684    0.6691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    3.7828    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179    2.6711    0.9808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7665    2.9096    2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396    0.0791   -1.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    0.3187   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686   -0.8168   -2.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -5.0259   -3.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   -5.9335   -3.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -5.1701   -2.8210 N   0  0  1  0  0  4  0  0  0  0  0  0
   -1.4601   -6.1373   -2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295   -4.5150   -3.9823 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.7858   -0.6685    7.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -1.5480    8.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    0.2043    7.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    1.3894    6.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053    2.9876    4.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337    0.6141    2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -2.0696    3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347   -3.5883    1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -4.0612    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939   -2.5159    2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -5.5137   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -5.5075   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -3.5856   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960   -3.2817   -3.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718    0.0417    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    2.3190   -3.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -1.7194   -3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554   -0.4386   -4.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -1.5986   -4.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605    4.0682   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519    4.5297   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138    4.9515    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    5.7096   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365    4.7492    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5484    3.3418    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835    3.1383   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    2.0311    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    3.9077    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    2.9046    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    1.1665   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045    0.5811   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243   -4.7725   -4.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -5.5850   -3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -6.5113   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -6.6392   -3.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309   -6.8214   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -5.5551   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -6.6963   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 37  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 37  1  0
 15 10  1  0
 37 38  1  0
 10 11  2  0
 38  6  1  0
 10  9  1  0
  6  5  1  0
 21 41  1  0
  5  4  2  0
 41 40  1  0
  4  3  1  0
 40 39  1  0
  3  8  2  0
 39 22  1  0
  8  7  1  0
  7  6  2  0
 12 13  2  0
 30 31  1  0
 27 26  2  0
 31 32  1  0
 25 24  1  0
  3  2  1  0
  8  9  1  0
 26 25  1  0
  2  1  1  0
 22 23  2  0
 23 24  1  0
 25 30  2  0
 17 16  1  0
 13 16  1  0
 19 18  2  0
 23 18  1  0
 30 29  1  0
 29 28  2  0
 27 28  1  0
 13 14  1  0
 19 42  1  0
 18 17  1  0
 17 44  1  0
 44 43  1  0
 43 42  1  0
 19 20  1  0
 44 45  1  0
 20 21  2  0
 17 59  1  1
 22 21  1  0
 44 46  1  6
 11 12  1  0
 35 36  1  0
 14 15  2  0
 37 73  1  1
 11 53  1  0
 12 54  1  0
 14 55  1  0
 15 56  1  0
 20 60  1  0
 40 76  1  0
 40 77  1  0
 26 61  1  0
 29 62  1  0
 33 66  1  0
 33 67  1  0
 34 68  1  0
 34 69  1  0
 38 74  1  0
 38 75  1  0
  5 51  1  0
  4 50  1  0
  7 52  1  0
 32 63  1  0
 32 64  1  0
 32 65  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 16 57  1  0
 16 58  1  0
 43 80  1  0
 43 81  1  0
 42 78  1  0
 42 79  1  0
 45 82  1  0
 45 83  1  0
 45 84  1  0
 36 70  1  0
 36 71  1  0
 36 72  1  0
M  CHG  2  44   1  46  -1
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.720  -0.706   7.387  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.936  -0.939   6.225  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.932   0.038   5.264  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.726   1.186   5.283  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.661   2.110   4.233  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.784   1.918   3.156  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.032   0.783   3.148  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.075  -0.167   4.173  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.700  -1.309   4.137  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.479  -2.165   3.079  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.794  -2.493   2.606  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.937  -3.367   1.524  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.192  -3.937   0.920  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.464  -3.634   1.433  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.605  -2.755   2.508  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.052  -4.850  -0.278  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.136  -4.159  -1.666  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.040  -3.232  -1.969  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.168  -3.726  -2.671  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.322  -2.935  -2.787  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.318  -1.682  -2.211  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.207  -1.168  -1.586  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.033  -1.898  -1.505  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.136  -1.423  -0.961  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.526  -0.132  -1.238  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.060   0.566  -0.151  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.415   1.921  -0.255  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.257   2.563  -1.497  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.804   1.837  -2.609  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.466   0.488  -2.488  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.024  -0.141  -3.621  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.025  -1.020  -4.141  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.629   4.013  -1.665  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.804   4.730  -0.322  0.00  0.00           C+0
HETATM   35  N   UNK     0      -2.577   3.968   0.669  0.00  0.00           N+0
HETATM   36  C   UNK     0      -3.970   3.783   0.260  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.918   2.671   0.981  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.767   2.910   2.009  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.440   0.079  -1.089  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.780   0.319  -1.550  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.369  -0.817  -2.213  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.099  -5.026  -3.434  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.930  -5.934  -3.070  0.00  0.00           C+0
HETATM   44  N   UNK     0      -0.352  -5.170  -2.821  0.00  0.00           N+1
HETATM   45  C   UNK     0      -1.460  -6.137  -2.510  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.730  -4.515  -3.982  0.00  0.00           O-1
HETATM   47  H   UNK     0      -2.786  -0.669   7.141  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.566  -1.548   8.068  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.400   0.204   7.905  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.419   1.389   6.092  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.305   2.988   4.259  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.734   0.614   2.334  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.681  -2.070   3.069  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.935  -3.588   1.153  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.358  -4.061   0.985  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.594  -2.516   2.889  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.925  -5.514  -0.297  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.800  -5.508  -0.068  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.072  -3.586  -1.668  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.196  -3.282  -3.329  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.172   0.042   0.794  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.710   2.319  -3.579  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.402  -1.719  -3.389  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.855  -0.439  -4.556  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.574  -1.599  -4.952  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.561   4.068  -2.242  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.852   4.530  -2.241  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.814   4.952   0.097  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.269   5.710  -0.489  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.436   4.749   0.039  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.548   3.342   1.080  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.083   3.138  -0.618  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.674   2.031   1.457  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.856   3.908   2.461  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.217   2.905   1.520  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.769   1.167  -2.245  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.404   0.581  -0.688  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.024  -4.773  -4.499  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.033  -5.585  -3.300  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.142  -6.511  -2.166  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.724  -6.639  -3.884  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.131  -6.821  -1.726  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.334  -5.555  -2.205  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.674  -6.696  -3.426  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    3    1                                                       
CONECT    3    4    8    2                                                  
CONECT    4    5    3   50                                                  
CONECT    5    6    4   51                                                  
CONECT    6   38    5    7                                                  
CONECT    7    8    6   52                                                  
CONECT    8    3    7    9                                                  
CONECT    9   10    8                                                       
CONECT   10   15   11    9                                                  
CONECT   11   10   12   53                                                  
CONECT   12   13   11   54                                                  
CONECT   13   12   16   14                                                  
CONECT   14   13   15   55                                                  
CONECT   15   10   14   56                                                  
CONECT   16   17   13   57   58                                             
CONECT   17   16   18   44   59                                             
CONECT   18   19   23   17                                                  
CONECT   19   18   42   20                                                  
CONECT   20   19   21   60                                                  
CONECT   21   41   20   22                                                  
CONECT   22   39   23   21                                                  
CONECT   23   22   24   18                                                  
CONECT   24   25   23                                                       
CONECT   25   24   26   30                                                  
CONECT   26   27   25   61                                                  
CONECT   27   37   26   28                                                  
CONECT   28   33   29   27                                                  
CONECT   29   30   28   62                                                  
CONECT   30   31   25   29                                                  
CONECT   31   30   32                                                       
CONECT   32   31   63   64   65                                             
CONECT   33   28   34   66   67                                             
CONECT   34   33   35   68   69                                             
CONECT   35   34   37   36                                                  
CONECT   36   35   70   71   72                                             
CONECT   37   27   35   38   73                                             
CONECT   38   37    6   74   75                                             
CONECT   39   40   22                                                       
CONECT   40   41   39   76   77                                             
CONECT   41   21   40                                                       
CONECT   42   19   43   78   79                                             
CONECT   43   44   42   80   81                                             
CONECT   44   17   43   45   46                                             
CONECT   45   44   82   83   84                                             
CONECT   46   44                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    7                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   20                                                            
CONECT   61   26                                                            
CONECT   62   29                                                            
CONECT   63   32                                                            
CONECT   64   32                                                            
CONECT   65   32                                                            
CONECT   66   33                                                            
CONECT   67   33                                                            
CONECT   68   34                                                            
CONECT   69   34                                                            
CONECT   70   36                                                            
CONECT   71   36                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   38                                                            
CONECT   76   40                                                            
CONECT   77   40                                                            
CONECT   78   42                                                            
CONECT   79   42                                                            
CONECT   80   43                                                            
CONECT   81   43                                                            
CONECT   82   45                                                            
CONECT   83   45                                                            
CONECT   84   45                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  182    0
END

RDKit          3D

84 91  0  0  0  0  0  0  0  0999 V2000
   -1.7195   -0.7058    7.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359   -0.9387    6.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320    0.0379    5.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    1.1860    5.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    2.1100    4.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    1.9182    3.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    0.7828    3.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -0.1672    4.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -1.3089    4.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791   -2.1654    3.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943   -2.4925    2.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -3.3669    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -3.9365    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635   -3.6339    1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049   -2.7549    2.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515   -4.8501   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -4.1589   -1.6661 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0395   -3.2315   -1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -3.7261   -2.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -2.9351   -2.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -1.6821   -2.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -1.1681   -1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334   -1.8976   -1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363   -1.4229   -0.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -0.1324   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600    0.5662   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    1.9209   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571    2.5633   -1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035    1.8366   -2.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664    0.4880   -2.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -0.1411   -3.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -1.0195   -4.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293    4.0132   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040    4.7296   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    3.9684    0.6691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    3.7828    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179    2.6711    0.9808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7665    2.9096    2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396    0.0791   -1.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    0.3187   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686   -0.8168   -2.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -5.0259   -3.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   -5.9335   -3.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -5.1701   -2.8210 N   0  0  1  0  0  4  0  0  0  0  0  0
   -1.4601   -6.1373   -2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295   -4.5150   -3.9823 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.7858   -0.6685    7.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -1.5480    8.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    0.2043    7.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    1.3894    6.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053    2.9876    4.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337    0.6141    2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -2.0696    3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347   -3.5883    1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -4.0612    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939   -2.5159    2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -5.5137   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -5.5075   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -3.5856   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960   -3.2817   -3.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718    0.0417    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    2.3190   -3.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -1.7194   -3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554   -0.4386   -4.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -1.5986   -4.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605    4.0682   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519    4.5297   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138    4.9515    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    5.7096   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365    4.7492    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5484    3.3418    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835    3.1383   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    2.0311    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    3.9077    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    2.9046    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    1.1665   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045    0.5811   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243   -4.7725   -4.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -5.5850   -3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -6.5113   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -6.6392   -3.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309   -6.8214   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -5.5551   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -6.6963   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 37  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 37  1  0
 15 10  1  0
 37 38  1  0
 10 11  2  0
 38  6  1  0
 10  9  1  0
  6  5  1  0
 21 41  1  0
  5  4  2  0
 41 40  1  0
  4  3  1  0
 40 39  1  0
  3  8  2  0
 39 22  1  0
  8  7  1  0
  7  6  2  0
 12 13  2  0
 30 31  1  0
 27 26  2  0
 31 32  1  0
 25 24  1  0
  3  2  1  0
  8  9  1  0
 26 25  1  0
  2  1  1  0
 22 23  2  0
 23 24  1  0
 25 30  2  0
 17 16  1  0
 13 16  1  0
 19 18  2  0
 23 18  1  0
 30 29  1  0
 29 28  2  0
 27 28  1  0
 13 14  1  0
 19 42  1  0
 18 17  1  0
 17 44  1  0
 44 43  1  0
 43 42  1  0
 19 20  1  0
 44 45  1  0
 20 21  2  0
 17 59  1  1
 22 21  1  0
 44 46  1  6
 11 12  1  0
 35 36  1  0
 14 15  2  0
 37 73  1  1
 11 53  1  0
 12 54  1  0
 14 55  1  0
 15 56  1  0
 20 60  1  0
 40 76  1  0
 40 77  1  0
 26 61  1  0
 29 62  1  0
 33 66  1  0
 33 67  1  0
 34 68  1  0
 34 69  1  0
 38 74  1  0
 38 75  1  0
  5 51  1  0
  4 50  1  0
  7 52  1  0
 32 63  1  0
 32 64  1  0
 32 65  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 16 57  1  0
 16 58  1  0
 43 80  1  0
 43 81  1  0
 42 78  1  0
 42 79  1  0
 45 82  1  0
 45 83  1  0
 45 84  1  0
 36 70  1  0
 36 71  1  0
 36 72  1  0
M  CHG  2  44   1  46  -1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₃₈N₂O₇

Average Mass

622.7180 Da

Monoisotopic Mass

622.26790 Da

IUPAC Name

(13S,14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2^{16,19}.1^{3,10}.1^{21,25}.0^{4,8}.0^{31,35}.0^{14,39}]nonatriaconta-1(33),3,8,10(39),16,18,21,23,25(36),31,34,37-dodecaen-13-ium-13-olate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C2=C([H])C([H])=C1OC1=C(OC([H])([H])[H])C([H])=C([H])C(=C1[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C3=C([H])C(OC([H])([H])[H])=C(OC4=C5OC([H])([H])OC5=C([H])C5=C4[C@]([H])(C2([H])[H])[N@+]([O-])(C([H])([H])[H])C([H])([H])C5([H])[H])C([H])=C13

InChI Identifier

InChI=1S/C37H38N2O7/c1-38-13-11-24-18-31(42-4)33-20-27(24)28(38)15-23-7-10-30(41-3)32(17-23)45-26-8-5-22(6-9-26)16-29-35-25(12-14-39(29,2)40)19-34-36(37(35)46-33)44-21-43-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+,39+/m1/s1

InChI Key

RNMAGZPLDYDSJT-RCFCZGBRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stephania epigaea	JEOL database	Lv, J. -J., et al, J. Nat. Prod. 76, 926 (2013)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.03	ALOGPS
logP	5.29	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	7.89	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	81.68 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	175 m³·mol⁻¹	ChemAxon
Polarizability	66.97 Å³	ChemAxon
Number of Rings	8	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

Not Available

References

General References

Lv, J. -J., et al. (2013). Lv, J. -J., et al, J. Nat. Prod. 76, 926 (2013). J. Nat. Prod..

Showing NP-Card for cepharanthine-2'alpha-N-oxide (NP0043403)

MOL for NP0043403 (cepharanthine-2'alpha-N-oxide)

3D MOL for NP0043403 (cepharanthine-2'alpha-N-oxide)

3D SDF for NP0043403 (cepharanthine-2'alpha-N-oxide)

3D-SDF for NP0043403 (cepharanthine-2'alpha-N-oxide)

PDB for NP0043403 (cepharanthine-2'alpha-N-oxide)

3D PDB for NP0043403 (cepharanthine-2'alpha-N-oxide)

SMILES for NP0043403 (cepharanthine-2'alpha-N-oxide)

INCHI for NP0043403 (cepharanthine-2'alpha-N-oxide)

Structure for NP0043403 (cepharanthine-2'alpha-N-oxide)

3D Structure for NP0043403 (cepharanthine-2'alpha-N-oxide)