NP-MRD: Showing NP-Card for Zelcovamycin (NP0001580)

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Record Information

Version

2.0

Created at

2020-09-23 01:57:19 UTC

Updated at

2021-08-10 02:55:24 UTC

NP-MRD ID

NP0001580

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Zelcovamycin

Provided By

NPAtlas

Description

(16Z)-7-acetyl-13-ethyl-16-ethylidene-2,5,8,11,14,20-hexahydroxy-4-[(7-methoxy-1H-indol-3-yl)methyl]-7,18,22-trimethyl-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]Hexacosa-1(25),2,5,8,11,14,20,23(26)-octaen-17-one belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Zelcovamycin is found in Streptomyces. Based on a literature review very few articles have been published on (16Z)-7-acetyl-13-ethyl-16-ethylidene-2,5,8,11,14,20-hexahydroxy-4-[(7-methoxy-1H-indol-3-yl)methyl]-7,18,22-trimethyl-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]Hexacosa-1(25),2,5,8,11,14,20,23(26)-octaen-17-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117043D          

100103  0  0  0  0            999 V2000
   -7.9269    0.2216    2.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7850    0.8526    1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5972    0.9439    0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5045    0.3801    1.6619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800   -0.4783    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -0.0726    1.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794   -1.7775    0.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1245   -1.8278   -0.8957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4227   -3.2334   -1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -2.8915    1.3347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797   -3.6121    1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -4.8914    1.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853   -3.0671    1.2700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7956   -4.0073    0.6353 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -3.8160   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -4.4739   -1.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759   -2.9667   -0.3733 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3376   -2.1770   -1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927   -3.8616   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   -4.8697   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394   -3.7350    0.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -2.0139    0.7128 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227   -0.9075    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884   -1.0137    2.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493    0.3981    0.3328 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4252    0.4665   -0.7852 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7987    0.0137   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -1.2972   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058   -1.4614   -0.3969 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476   -0.3080    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1615    0.0468    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2011   -0.8771    0.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4225   -0.4358    1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2893    1.3354    1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2627    2.2386    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.8576    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    0.5796    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    1.3865    1.3631 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299    2.7883    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    3.4872    2.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    3.5899    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181    4.5379   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219    5.1028   -1.5841 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    4.1274   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    3.4335   -0.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    4.0070   -1.1984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5893    3.6664   -2.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034    3.1598   -0.2308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515    2.7798   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672    3.0247    1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818    2.0891   -1.1034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5860    2.3921   -0.9355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9302    3.7177   -1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5740    1.6021   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6383    1.4331   -1.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0833   -0.4713    3.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8755   -0.3443    2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9125    1.0090    3.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6689    1.2713    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4524    0.6522    2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8086   -1.8532    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804   -1.1643   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -1.5831   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3267   -3.6684   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5876   -3.1891   -2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790   -3.9261   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767   -3.1582    2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -2.1085    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -2.9161    2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -5.0117    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -2.2022   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -2.7237   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9993   -1.1500   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415   -5.2738   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463   -5.7547   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381   -4.4958   -2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252   -2.2847    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    0.6868   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296    0.0406   -1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    1.5819   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -2.0418   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221   -2.3052   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999   -1.3276    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2788    0.0176    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886    0.3539    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2521    1.6158    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4157    3.2392    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664    2.5678    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    1.0412    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    4.8526   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    5.0866   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    4.2098   -3.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317    4.1576   -3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    2.6156   -2.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    2.7453    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063    2.4942   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415    1.0213   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790    3.8634   -2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6319    4.4665   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9958    3.7770   -1.7624 H   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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54  3  1  0  0  0  0
 37 27  1  0  0  0  0
 45 41  1  0  0  0  0
 37 30  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  2 59  1  0  0  0  0
  4 60  1  0  0  0  0
  7 61  1  6  0  0  0
  8 62  1  0  0  0  0
  8 63  1  0  0  0  0
  9 64  1  0  0  0  0
  9 65  1  0  0  0  0
  9 66  1  0  0  0  0
 10 67  1  0  0  0  0
 13 68  1  0  0  0  0
 13 69  1  0  0  0  0
 14 70  1  0  0  0  0
 18 71  1  0  0  0  0
 18 72  1  0  0  0  0
 18 73  1  0  0  0  0
 20 74  1  0  0  0  0
 20 75  1  0  0  0  0
 20 76  1  0  0  0  0
 22 77  1  0  0  0  0
 25 78  1  6  0  0  0
 26 79  1  0  0  0  0
 26 80  1  0  0  0  0
 28 81  1  0  0  0  0
 29 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 87  1  0  0  0  0
 36 88  1  0  0  0  0
 38 89  1  0  0  0  0
 42 90  1  0  0  0  0
 46 91  1  6  0  0  0
 47 92  1  0  0  0  0
 47 93  1  0  0  0  0
 47 94  1  0  0  0  0
 48 95  1  0  0  0  0
 51 96  1  0  0  0  0
 51 97  1  0  0  0  0
 53 98  1  0  0  0  0
 53 99  1  0  0  0  0
 53100  1  0  0  0  0
M  END

     RDKit          3D

100103  0  0  0  0  0  0  0  0999 V2000
   -7.9269    0.2216    2.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7850    0.8526    1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5972    0.9439    0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5045    0.3801    1.6619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800   -0.4783    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -0.0726    1.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794   -1.7775    0.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1245   -1.8278   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227   -3.2334   -1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -2.8915    1.3347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797   -3.6121    1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -4.8914    1.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853   -3.0671    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -4.0073    0.6353 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -3.8160   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -4.4739   -1.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759   -2.9667   -0.3733 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3376   -2.1770   -1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927   -3.8616   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   -4.8697   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394   -3.7350    0.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -2.0139    0.7128 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227   -0.9075    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884   -1.0137    2.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493    0.3981    0.3328 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4252    0.4665   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987    0.0137   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -1.2972   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058   -1.4614   -0.3969 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476   -0.3080    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1615    0.0468    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2011   -0.8771    0.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4225   -0.4358    1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2893    1.3354    1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2627    2.2386    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.8576    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    0.5796    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    1.3865    1.3631 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299    2.7883    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    3.4872    2.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117043D          

100103  0  0  0  0            999 V2000
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 51 52  1  0  0  0  0
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  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  2 59  1  0  0  0  0
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  7 61  1  6  0  0  0
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 53100  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001580

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C([H])=C(C2=C([H])C([H])=C([H])C(OC([H])([H])[H])=C12)C([H])([H])[C@]1([H])N([H])C(=O)C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)C([H])([H])N(C(=O)\C(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@](N([H])C1=O)(C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H45N9O9S/c1-8-22-30(49)41-23(9-2)34(52)45(6)16-28(48)39-18(3)33-43-25(17-55-33)31(50)42-24(13-20-14-37-29-21(20)11-10-12-26(29)54-7)32(51)44-36(5,19(4)46)35(53)38-15-27(47)40-22/h9-12,14,17-18,22,24,37H,8,13,15-16H2,1-7H3,(H,38,53)(H,39,48)(H,40,47)(H,41,49)(H,42,50)(H,44,51)/b23-9-/t18-,22-,24+,36+/m1/s1

> <INCHI_KEY>
VYMRECQGDKKGCJ-AQHIEDMUSA-N

> <FORMULA>
C36H45N9O9S

> <MOLECULAR_WEIGHT>
779.87

> <EXACT_MASS>
779.306095239

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
80.60957505743308

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,7S,13R,16Z,22R)-7-acetyl-13-ethyl-16-ethylidene-4-[(7-methoxy-1H-indol-3-yl)methyl]-7,18,22-trimethyl-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
-0.9972634279999999

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.730620900848459

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.155730740172372

> <JCHEM_PKA_STRONGEST_BASIC>
-1.12874354885912

> <JCHEM_POLAR_SURFACE_AREA>
249.88999999999996

> <JCHEM_REFRACTIVITY>
199.47410000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7S,13R,16Z,22R)-7-acetyl-13-ethyl-16-ethylidene-4-[(7-methoxy-1H-indol-3-yl)methyl]-7,18,22-trimethyl-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100103  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
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 17 19  1  6
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  4 60  1  0
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 51 96  1  0
 51 97  1  0
 53 98  1  0
 53 99  1  0
 53100  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.927   0.222   2.973  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.785   0.853   1.645  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.597   0.944   0.976  0.00  0.00           C+0
HETATM    4  N   UNK     0      -5.505   0.380   1.662  0.00  0.00           N+0
HETATM    5  C   UNK     0      -4.480  -0.478   1.187  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.277  -0.073   1.390  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.679  -1.778   0.491  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.125  -1.828  -0.896  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.423  -3.233  -1.440  0.00  0.00           C+0
HETATM   10  N   UNK     0      -4.254  -2.892   1.335  0.00  0.00           N+0
HETATM   11  C   UNK     0      -3.080  -3.612   1.285  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.154  -4.891   1.248  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.685  -3.067   1.270  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.796  -4.007   0.635  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.158  -3.816  -0.362  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.024  -4.474  -1.460  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.376  -2.967  -0.373  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.338  -2.177  -1.665  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.593  -3.862  -0.391  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.711  -4.870  -1.444  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.439  -3.735   0.454  0.00  0.00           O+0
HETATM   22  N   UNK     0       1.445  -2.014   0.713  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.223  -0.908   0.948  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.988  -1.014   2.017  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.449   0.398   0.333  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.425   0.467  -0.785  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.799   0.014  -0.497  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.239  -1.297  -0.795  0.00  0.00           C+0
HETATM   29  N   UNK     0       6.506  -1.461  -0.397  0.00  0.00           N+0
HETATM   30  C   UNK     0       6.948  -0.308   0.161  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.162   0.047   0.706  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.201  -0.877   0.764  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.422  -0.436   1.341  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.289   1.335   1.181  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.263   2.239   1.122  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.062   1.858   0.574  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.897   0.580   0.091  0.00  0.00           C+0
HETATM   38  N   UNK     0       2.615   1.387   1.363  0.00  0.00           N+0
HETATM   39  C   UNK     0       2.630   2.788   1.232  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.279   3.487   2.118  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.979   3.590   0.176  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.618   4.538  -0.622  0.00  0.00           C+0
HETATM   43  S   UNK     0       1.322   5.103  -1.584  0.00  0.00           S+0
HETATM   44  C   UNK     0       0.073   4.127  -0.933  0.00  0.00           C+0
HETATM   45  N   UNK     0       0.708   3.434  -0.031  0.00  0.00           N+0
HETATM   46  C   UNK     0      -1.409   4.007  -1.198  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.589   3.666  -2.633  0.00  0.00           C+0
HETATM   48  N   UNK     0      -2.003   3.160  -0.231  0.00  0.00           N+0
HETATM   49  C   UNK     0      -3.352   2.780  -0.079  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.967   3.025   1.020  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.182   2.089  -1.103  0.00  0.00           C+0
HETATM   52  N   UNK     0      -5.586   2.392  -0.936  0.00  0.00           N+0
HETATM   53  C   UNK     0      -5.930   3.718  -1.529  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.574   1.602  -0.324  0.00  0.00           C+0
HETATM   55  O   UNK     0      -7.638   1.433  -1.030  0.00  0.00           O+0
HETATM   56  H   UNK     0      -7.083  -0.471   3.202  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.876  -0.344   2.997  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.912   1.009   3.769  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.669   1.271   1.157  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.452   0.652   2.703  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.809  -1.853   0.328  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.780  -1.164  -1.521  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.079  -1.583  -1.020  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.327  -3.668  -1.011  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.588  -3.189  -2.542  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.579  -3.926  -1.264  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.977  -3.158   2.078  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.603  -2.108   0.788  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.335  -2.916   2.323  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.929  -5.012   1.024  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.376  -2.202  -2.104  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.699  -2.724  -2.405  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.999  -1.150  -1.532  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.741  -5.274  -1.536  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.046  -5.755  -1.247  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.438  -4.496  -2.453  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.725  -2.285   1.479  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.423   0.687  -0.114  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.130   0.041  -1.736  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.533   1.582  -1.018  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.638  -2.042  -1.281  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.122  -2.305  -0.468  0.00  0.00           H+0
HETATM   83  H   UNK     0      11.100  -1.328   1.404  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.279   0.018   2.340  0.00  0.00           H+0
HETATM   85  H   UNK     0      10.889   0.354   0.689  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.252   1.616   1.615  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.416   3.239   1.511  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.266   2.568   0.508  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.746   1.041   2.370  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.668   4.853  -0.633  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.782   5.087  -1.104  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.482   4.210  -3.073  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.732   4.158  -3.194  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.528   2.616  -2.909  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.346   2.745   0.503  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.806   2.494  -2.099  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.942   1.021  -1.185  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.379   3.863  -2.479  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.632   4.466  -0.771  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.996   3.777  -1.762  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   59                                                  
CONECT    3    2    4   54                                                  
CONECT    4    3    5   60                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10   61                                             
CONECT    8    7    9   62   63                                             
CONECT    9    8   64   65   66                                             
CONECT   10    7   11   67                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   68   69                                             
CONECT   14   13   15   70                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   22                                             
CONECT   18   17   71   72   73                                             
CONECT   19   17   20   21                                                  
CONECT   20   19   74   75   76                                             
CONECT   21   19                                                            
CONECT   22   17   23   77                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   38   78                                             
CONECT   26   25   27   79   80                                             
CONECT   27   26   28   37                                                  
CONECT   28   27   29   81                                                  
CONECT   29   28   30   82                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   83   84   85                                             
CONECT   34   31   35   86                                                  
CONECT   35   34   36   87                                                  
CONECT   36   35   37   88                                                  
CONECT   37   36   27   30                                                  
CONECT   38   25   39   89                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   45                                                  
CONECT   42   41   43   90                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44   41                                                       
CONECT   46   44   47   48   91                                             
CONECT   47   46   92   93   94                                             
CONECT   48   46   49   95                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   96   97                                             
CONECT   52   51   53   54                                                  
CONECT   53   52   98   99  100                                             
CONECT   54   52   55    3                                                  
CONECT   55   54                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    4                                                            
CONECT   61    7                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65    9                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   20                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   22                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   26                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   38                                                            
CONECT   90   42                                                            
CONECT   91   46                                                            
CONECT   92   47                                                            
CONECT   93   47                                                            
CONECT   94   47                                                            
CONECT   95   48                                                            
CONECT   96   51                                                            
CONECT   97   51                                                            
CONECT   98   53                                                            
CONECT   99   53                                                            
CONECT  100   53                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  206    0
END

RDKit          3D

100103  0  0  0  0  0  0  0  0999 V2000
   -7.9269    0.2216    2.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7850    0.8526    1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5972    0.9439    0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5045    0.3801    1.6619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800   -0.4783    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -0.0726    1.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794   -1.7775    0.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1245   -1.8278   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227   -3.2334   -1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -2.8915    1.3347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797   -3.6121    1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -4.8914    1.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853   -3.0671    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -4.0073    0.6353 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -3.8160   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -4.4739   -1.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759   -2.9667   -0.3733 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3376   -2.1770   -1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927   -3.8616   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   -4.8697   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394   -3.7350    0.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -2.0139    0.7128 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227   -0.9075    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884   -1.0137    2.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493    0.3981    0.3328 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4252    0.4665   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987    0.0137   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -1.2972   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058   -1.4614   -0.3969 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476   -0.3080    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1615    0.0468    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2011   -0.8771    0.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4225   -0.4358    1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2893    1.3354    1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2627    2.2386    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.8576    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    0.5796    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    1.3865    1.3631 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299    2.7883    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    3.4872    2.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    3.5899    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181    4.5379   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219    5.1028   -1.5841 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    4.1274   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    3.4335   -0.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    4.0070   -1.1984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5893    3.6664   -2.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034    3.1598   -0.2308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515    2.7798   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672    3.0247    1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818    2.0891   -1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5860    2.3921   -0.9355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9302    3.7177   -1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5740    1.6021   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6383    1.4331   -1.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0833   -0.4713    3.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8755   -0.3443    2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9125    1.0090    3.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6689    1.2713    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4524    0.6522    2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8086   -1.8532    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804   -1.1643   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -1.5831   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3267   -3.6684   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5876   -3.1891   -2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790   -3.9261   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767   -3.1582    2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -2.1085    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -2.9161    2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -5.0117    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -2.2022   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -2.7237   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9993   -1.1500   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415   -5.2738   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463   -5.7547   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381   -4.4958   -2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252   -2.2847    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    0.6868   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296    0.0406   -1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    1.5819   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -2.0418   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221   -2.3052   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999   -1.3276    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2788    0.0176    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886    0.3539    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2521    1.6158    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4157    3.2392    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664    2.5678    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    1.0412    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    4.8526   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    5.0866   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    4.2098   -3.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317    4.1576   -3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    2.6156   -2.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    2.7453    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063    2.4942   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415    1.0213   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790    3.8634   -2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6319    4.4665   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9958    3.7770   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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 53100  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₆H₄₅N₉O₉S

Average Mass

779.8700 Da

Monoisotopic Mass

779.30610 Da

IUPAC Name

(4S,7S,13R,16Z,22R)-7-acetyl-13-ethyl-16-ethylidene-4-[(7-methoxy-1H-indol-3-yl)methyl]-7,18,22-trimethyl-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]N1C([H])=C(C2=C([H])C([H])=C([H])C(OC([H])([H])[H])=C12)C([H])([H])[C@]1([H])N([H])C(=O)C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)C([H])([H])N(C(=O)\C(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@](N([H])C1=O)(C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H45N9O9S/c1-8-22-30(49)41-23(9-2)34(52)45(6)16-28(48)39-18(3)33-43-25(17-55-33)31(50)42-24(13-20-14-37-29-21(20)11-10-12-26(29)54-7)32(51)44-36(5,19(4)46)35(53)38-15-27(47)40-22/h9-12,14,17-18,22,24,37H,8,13,15-16H2,1-7H3,(H,38,53)(H,39,48)(H,40,47)(H,41,49)(H,42,50)(H,44,51)/b23-9-/t18-,22-,24+,36+/m1/s1

InChI Key

VYMRECQGDKKGCJ-AQHIEDMUSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Streptomyces	NPAtlas	10092195

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. K96-0670	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Macrolactam
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
2-heteroaryl carboxamide
Anisole
Phenol ether
Thiazolecarboxylic acid or derivatives
Alkyl aryl ether
Benzenoid
Substituted pyrrole
Azole
Heteroaromatic compound
Pyrrole
Thiazole
Tertiary carboxylic acid amide
Lactam
Ketone
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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
logP	2.05	ALOGPS
logP	-1	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.16	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	249.89 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	199.47 m³·mol⁻¹	ChemAxon
Polarizability	80.61 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA011696

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8570885

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10395445

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Zelcovamycin (NP0001580)

MOL for NP0001580 (Zelcovamycin)

3D MOL for NP0001580 (Zelcovamycin)

3D SDF for NP0001580 (Zelcovamycin)

3D-SDF for NP0001580 (Zelcovamycin)

PDB for NP0001580 (Zelcovamycin)

3D PDB for NP0001580 (Zelcovamycin)

SMILES for NP0001580 (Zelcovamycin)

INCHI for NP0001580 (Zelcovamycin)

Structure for NP0001580 (Zelcovamycin)

3D Structure for NP0001580 (Zelcovamycin)