NP-MRD: Showing NP-Card for 12-(hydroxymethyl)-22-{[4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1²,⁵.0⁹,¹³]pentacosa-1(23),2,4,7-tetraene-11,15,18-trione (NP0313635)

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Record Information

Version

2.0

Created at

2022-09-11 11:19:20 UTC

Updated at

2022-09-11 11:19:20 UTC

NP-MRD ID

NP0313635

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-(hydroxymethyl)-22-{[4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1²,⁵.0⁹,¹³]pentacosa-1(23),2,4,7-tetraene-11,15,18-trione

Description

12-(Hydroxymethyl)-22-{[4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1²,⁵.0⁹,¹³]Pentacosa-1(23),2,4,7-tetraene-11,15,18-trione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 12-(hydroxymethyl)-22-{[4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1²,⁵.0⁹,¹³]pentacosa-1(23),2,4,7-tetraene-11,15,18-trione is found in Sorangium cellulosum. 12-(Hydroxymethyl)-22-{[4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1²,⁵.0⁹,¹³]Pentacosa-1(23),2,4,7-tetraene-11,15,18-trione is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241507042D          

 52 56  0  0  0  0            999 V2000
    6.9301    4.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7547    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688    2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3651    2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1897    1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8001    1.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5859    1.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7614    2.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0702    1.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0209    0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6314   -0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3478    0.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1802    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7352    1.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3601    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0361    1.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3555    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0676    2.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4560   -1.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6701   -1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0597   -0.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738   -1.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8579   -1.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634   -0.5578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970   -1.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9339   -0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062   -1.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120   -2.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394   -2.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239    1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1767    2.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    1.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076    1.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7934    2.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038    1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284    0.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426    0.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0664   -1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 32 40  2  0  0  0  0
 40 41  1  4  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 29 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  2  0  0  0  0
 46 51  1  0  0  0  0
 27 51  1  0  0  0  0
 19 52  1  0  0  0  0
M  END

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
    3.8050   -3.5954    2.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256   -3.3191    2.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -3.8240    3.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381   -3.1637    4.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -1.7647    3.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817   -0.8251    3.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100    0.2436    3.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -0.0244    2.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640   -1.2533    3.1012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    0.8804    1.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    0.7515    0.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063    1.9564   -0.3077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6119    1.9604   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761    1.1764   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756   -0.2678   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   -1.2352   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020   -1.0359   -2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4955   -2.6387   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518   -3.3959   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583   -4.8468   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070   -5.5122   -1.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783   -0.3584   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460    0.7929   -0.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0249    1.5589   -1.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2578    1.3057   -2.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7144    1.5792   -2.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6347    0.6895   -2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0266    1.4601   -4.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9163    2.8137    0.9348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8341    4.1901    0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353    4.5575    0.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    3.9703   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371    3.8752   -1.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794    3.3094    0.1390 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8155    3.9858   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1656    3.5549   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    4.2533   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4268    4.0415    1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    1.8432   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179    0.9201    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    1.5265    1.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   -0.3599    0.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026   -1.6493    0.9356 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0609   -2.5447    1.4003 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0082   -3.5685    0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -3.6294   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385   -4.6304   -0.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -2.2363   -0.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0399   -1.5656   -1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749   -2.0929   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109   -2.5952   -1.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    2.0211    1.7564 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847   -4.5235    3.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061   -3.7657    1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213   -2.8102    3.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171   -4.9335    3.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -3.8553    4.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2305   -0.9766    4.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    1.1267    3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -1.7496    2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    2.1939   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439    3.0638   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -1.6099   -2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536   -1.4145   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395    0.0342   -2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891   -3.1276   -2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825   -2.7342   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243   -2.9937    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -3.3933   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -5.3425    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816   -4.8885    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361   -6.2918   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7059   -1.2035   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8898   -0.4642    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1284    2.6267   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103    0.2553   -2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762    2.0514   -3.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9759    2.6263   -2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2258   -0.3253   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8588    1.1496   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6331    0.6423   -2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8094    2.2272   -4.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4748    0.4877   -4.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1345    1.7195   -5.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8895    4.7095    1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    4.7577    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093    3.5015    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    3.8957   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113    5.0913   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9906    5.3085   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1790    4.0729   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2429    3.6938   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473    4.8925    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053    3.2227    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981    4.3438    1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096    1.5347   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.6715   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39100  1  0
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 49105  1  0
 50106  1  0
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  4 57  1  0
  4 58  1  0
  6 59  1  0
  7 60  1  0
  9 61  1  0
M  END


  Mrv1533004241507042D          

 52 56  0  0  0  0            999 V2000
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    7.2738   -1.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0518   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634   -0.5578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970   -1.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9339   -0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062   -1.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120   -2.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394   -2.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239    1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1767    2.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    1.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076    1.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7934    2.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038    1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284    0.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426    0.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0664   -1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 32 40  2  0  0  0  0
 40 41  1  4  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 29 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  2  0  0  0  0
 46 51  1  0  0  0  0
 27 51  1  0  0  0  0
 19 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0313635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1OCC(=C(C)CCCO)C1=CC1N=C2OC1COC(=O)C(CC(C)C)CC(=O)OC1C(OC(=O)C1(C)CO)C(C)=CCC1=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C40H56N2O10/c1-22(2)15-26-17-34(45)51-36-35(52-39(47)40(36,7)21-44)25(6)10-11-27-12-13-30(41-27)37-42-31(33(50-37)20-49-38(26)46)18-28-29(24(5)9-8-14-43)19-48-32(28)16-23(3)4/h10,12-13,18,22-23,26,31-33,35-36,41,43-44H,8-9,11,14-17,19-21H2,1-7H3

> <INCHI_KEY>
XLXHKRNRAZZHCX-UHFFFAOYSA-N

> <FORMULA>
C40H56N2O10

> <MOLECULAR_WEIGHT>
724.892

> <EXACT_MASS>
724.393496011

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
78.6494219525292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-(hydroxymethyl)-22-{[4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1²,⁵.0⁹,¹³]pentacosa-1(23),2,4,7-tetraene-11,15,18-trione

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.824895787000002

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.841272339481474

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.819947800748114

> <JCHEM_PKA_STRONGEST_BASIC>
2.5978463728669863

> <JCHEM_POLAR_SURFACE_AREA>
165.96999999999997

> <JCHEM_REFRACTIVITY>
195.5706000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-(hydroxymethyl)-22-{[4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1²,⁵.0⁹,¹³]pentacosa-1(23),2,4,7-tetraene-11,15,18-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      12.936   7.519   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.609   6.014   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.142   5.545   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.748   4.978   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.421   3.473   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.560   2.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.027   2.906   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.355   4.411   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      16.931   2.236   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      16.839   0.365   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.979  -0.671   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      19.316   0.093   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      19.003   1.601   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.039   2.740   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.472   1.769   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.867   3.185   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.464   3.309   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.793   4.086   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      17.651  -2.176   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.184  -2.644   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.045  -1.608   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.578  -2.077   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.801  -3.407   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.297  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.971  -1.510   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      12.438  -1.041   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       9.832  -0.474   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       8.292  -0.467   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       7.823   1.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.338   1.406   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.243   0.323   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.724   0.571   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.018  -0.797   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.101  -1.892   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.477  -1.199   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.845  -1.905   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.918  -3.444   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.622  -4.276   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.287  -4.150   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.031   1.947   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.494   2.035   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.876   3.234   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.414   3.146   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.259   4.433   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.797   4.345   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.020   2.067   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.347   3.571   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.814   4.040   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.954   3.004   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.626   1.499   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.159   1.031   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      18.791  -3.212   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   49                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   10   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   11   20   52                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   22                                                       
CONECT   27   25   28   51                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   46                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   32   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   29   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48    5   50                                                  
CONECT   50   49                                                            
CONECT   51   46   27                                                       
CONECT   52   19                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆N₂O₁₀

Average Mass

724.8920 Da

Monoisotopic Mass

724.39350 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC1OCC(=C(C)CCCO)C1=CC1N=C2OC1COC(=O)C(CC(C)C)CC(=O)OC1C(OC(=O)C1(C)CO)C(C)=CCC1=CC=C2N1

InChI Identifier

InChI=1S/C40H56N2O10/c1-22(2)15-26-17-34(45)51-36-35(52-39(47)40(36,7)21-44)25(6)10-11-27-12-13-30(41-27)37-42-31(33(50-37)20-49-38(26)46)18-28-29(24(5)9-8-14-43)19-48-32(28)16-23(3)4/h10,12-13,18,22-23,26,31-33,35-36,41,43-44H,8-9,11,14-17,19-21H2,1-7H3

InChI Key

XLXHKRNRAZZHCX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sorangium cellulosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Tricarboxylic acid or derivatives
Gamma butyrolactone
Heteroaromatic compound
Oxazoline
Oxolane
Pyrrole
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Alcohol
Organic nitrogen compound
Primary alcohol
Carbonyl group
Organic oxygen 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	4.36	ALOGPS
logP	4.82	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.82	ChemAxon
pKa (Strongest Basic)	2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.97 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	195.57 m³·mol⁻¹	ChemAxon
Polarizability	78.65 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-(hydroxymethyl)-22-{[4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1²,⁵.0⁹,¹³]pentacosa-1(23),2,4,7-tetraene-11,15,18-trione (NP0313635)

MOL for NP0313635 (12-(hydroxymethyl)-22-{[4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1²,⁵.0⁹,¹³]pentacosa-1(23),2,4,7-tetraene-11,15,18-trione)

3D MOL for NP0313635 (12-(hydroxymethyl)-22-{[4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1²,⁵.0⁹,¹³]pentacosa-1(23),2,4,7-tetraene-11,15,18-trione)

3D SDF for NP0313635 (12-(hydroxymethyl)-22-{[4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1²,⁵.0⁹,¹³]pentacosa-1(23),2,4,7-tetraene-11,15,18-trione)

3D-SDF for NP0313635 (12-(hydroxymethyl)-22-{[4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1²,⁵.0⁹,¹³]pentacosa-1(23),2,4,7-tetraene-11,15,18-trione)

PDB for NP0313635 (12-(hydroxymethyl)-22-{[4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1²,⁵.0⁹,¹³]pentacosa-1(23),2,4,7-tetraene-11,15,18-trione)

3D PDB for NP0313635 (12-(hydroxymethyl)-22-{[4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1²,⁵.0⁹,¹³]pentacosa-1(23),2,4,7-tetraene-11,15,18-trione)

SMILES for NP0313635 (12-(hydroxymethyl)-22-{[4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1²,⁵.0⁹,¹³]pentacosa-1(23),2,4,7-tetraene-11,15,18-trione)

INCHI for NP0313635 (12-(hydroxymethyl)-22-{[4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1²,⁵.0⁹,¹³]pentacosa-1(23),2,4,7-tetraene-11,15,18-trione)

Structure for NP0313635 (12-(hydroxymethyl)-22-{[4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1²,⁵.0⁹,¹³]pentacosa-1(23),2,4,7-tetraene-11,15,18-trione)

3D Structure for NP0313635 (12-(hydroxymethyl)-22-{[4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1²,⁵.0⁹,¹³]pentacosa-1(23),2,4,7-tetraene-11,15,18-trione)