NP-MRD: Showing NP-Card for (1r,2r,13r,16s,17s,19r,20r,22r,25s,27s)-1,2,24,24-tetramethyl-9-(3-methylbut-2-en-1-yl)-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0²,¹³.0³,¹¹.0⁵,¹⁰.0¹⁷,¹⁹.0¹⁷,²⁷.0²⁰,²⁵]nonacosa-3(11),5,7,9-tetraen-16-ol (NP0182388)

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Record Information

Version

2.0

Created at

2022-09-03 21:03:41 UTC

Updated at

2022-09-03 21:03:41 UTC

NP-MRD ID

NP0182388

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,13r,16s,17s,19r,20r,22r,25s,27s)-1,2,24,24-tetramethyl-9-(3-methylbut-2-en-1-yl)-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0²,¹³.0³,¹¹.0⁵,¹⁰.0¹⁷,¹⁹.0¹⁷,²⁷.0²⁰,²⁵]nonacosa-3(11),5,7,9-tetraen-16-ol

Description

(1R,2R,13R,16S,17S,19R,20R,22R,25S,27S)-1,2,24,24-tetramethyl-9-(3-methylbut-2-en-1-yl)-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0²,¹³.0³,¹¹.0⁵,¹⁰.0¹⁷,¹⁹.0¹⁷,²⁷.0²⁰,²⁵]Nonacosa-3(11),5,7,9-tetraen-16-ol belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (1r,2r,13r,16s,17s,19r,20r,22r,25s,27s)-1,2,24,24-tetramethyl-9-(3-methylbut-2-en-1-yl)-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0²,¹³.0³,¹¹.0⁵,¹⁰.0¹⁷,¹⁹.0¹⁷,²⁷.0²⁰,²⁵]nonacosa-3(11),5,7,9-tetraen-16-ol is found in Albophoma yamanashiensis. Based on a literature review very few articles have been published on (1R,2R,13R,16S,17S,19R,20R,22R,25S,27S)-1,2,24,24-tetramethyl-9-(3-methylbut-2-en-1-yl)-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0²,¹³.0³,¹¹.0⁵,¹⁰.0¹⁷,¹⁹.0¹⁷,²⁷.0²⁰,²⁵]Nonacosa-3(11),5,7,9-tetraen-16-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032223032D          

 43 50  0  0  1  0            999 V2000
    8.7685   -1.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0231   -1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3442   -1.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9567   -0.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    2.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3331    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305    2.1945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009    1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6380    0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995    1.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2084    0.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4058    0.3506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7269   -0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    0.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    1.0578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6413    0.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    1.4115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2361    0.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    0.9428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7454    1.2964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0664    0.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    1.1813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3579    0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822    0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697    1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454    2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664    2.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    3.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789    2.1187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3579    2.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    2.2338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7822    2.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275    2.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    1.5265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2729    1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    1.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6131    1.9512    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  2  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  1  0  0  0
 37 36  1  1  0  0  0
 21 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 19 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 12 42  1  0  0  0  0
 16 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END

     RDKit          3D

 92 99  0  0  0  0  0  0  0  0999 V2000
    9.1255    0.6378    1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    0.7754    2.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3521    1.1617    3.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7519    0.5319    1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851    0.1419   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4583   -1.1683   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943   -2.3165   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120   -3.5329   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794   -3.6260   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814   -2.4782   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929   -2.3145   -1.1739 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301   -0.9994   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061   -0.3166   -0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -1.2517   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095    1.1719   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    1.0577   -0.3039 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5678    2.2659   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    1.8913    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    0.3917    0.1253 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4157   -0.1972    1.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033    0.2414    0.1976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9874    0.5886    1.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    1.3069    0.5257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9251    1.0663    0.2848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7299    1.5120    1.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9926    0.9769    1.3142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9255    2.0526    1.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2284    1.8021    1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7667    0.5405    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2308    2.8296    2.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4337    0.6144    0.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015   -0.3456   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5271    0.1154   -2.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3221   -1.7016   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -0.3634    0.0316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4061   -0.9120   -0.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584   -1.0686   -0.1875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3456   -1.8932   -1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362   -1.7327   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951   -0.2973   -1.0918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3123    0.3191   -2.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094    0.0241   -1.3223 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1442    0.6446   -2.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3533   -0.4072    1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793    1.3624    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7849    0.9510    2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2128    2.2488    3.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2213    0.9018    4.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5669   -3.1278   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722    1.6926   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401    1.6293   -1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    0.6009    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    2.8785    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    2.9279   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    2.3097    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077    2.2753   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843    0.0580    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725    2.3601    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236    1.6615   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1192    0.1430    2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7760    0.3604    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6 14  2  0
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 18 62  1  0
 18 63  1  0
 20 64  1  0
 23 65  1  1
 24 66  1  6
 26 67  1  1
 33 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  1
 37 82  1  1
 38 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 41 87  1  0
 41 88  1  0
 41 89  1  0
 43 90  1  0
 43 91  1  0
 43 92  1  0
 27 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
  9 55  1  0
  8 54  1  0
  7 53  1  0
M  END


  Mrv1652309032223032D          

 43 50  0  0  1  0            999 V2000
    8.7685   -1.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0231   -1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3442   -1.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9567   -0.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    2.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3331    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305    2.1945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009    1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6380    0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995    1.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2084    0.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4058    0.3506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7269   -0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    0.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    1.0578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6413    0.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    1.4115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2361    0.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    0.9428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7454    1.2964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0664    0.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    1.1813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3579    0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822    0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697    1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454    2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664    2.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    3.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789    2.1187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3579    2.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    2.2338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7822    2.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275    2.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    1.5265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2729    1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    1.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6131    1.9512    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  2  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  1  0  0  0
 37 36  1  1  0  0  0
 21 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 19 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 12 42  1  0  0  0  0
 16 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0182388

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C2C(NC3=C2C[C@H]2CC[C@@]4(O)[C@@]56O[C@@H]5[C@@H]5O[C@H](OC(C)(C)[C@H]5O[C@H]6CC[C@]4(C)[C@]32C)C=C(C)C)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H49NO5/c1-20(2)12-13-22-10-9-11-25-28(22)24-19-23-14-17-36(39)34(7,35(23,8)30(24)38-25)16-15-26-37(36)32(43-37)29-31(40-26)33(5,6)42-27(41-29)18-21(3)4/h9-12,18,23,26-27,29,31-32,38-39H,13-17,19H2,1-8H3/t23-,26+,27-,29-,31+,32-,34-,35+,36+,37+/m1/s1

> <INCHI_KEY>
LLRYILBJBZFIRA-AMUXUUMESA-N

> <FORMULA>
C37H49NO5

> <MOLECULAR_WEIGHT>
587.801

> <EXACT_MASS>
587.361073682

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
68.96359046494035

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,13R,16S,17S,19R,20R,22R,25S,27S)-1,2,24,24-tetramethyl-9-(3-methylbut-2-en-1-yl)-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0^{2,13}.0^{3,11}.0^{5,10}.0^{17,19}.0^{17,27}.0^{20,25}]nonacosa-3(11),5,7,9-tetraen-16-ol

> <JCHEM_LOGP>
7.183220911333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.80375970031922

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.165720026217635

> <JCHEM_PKA_STRONGEST_BASIC>
-3.601067241410985

> <JCHEM_POLAR_SURFACE_AREA>
76.24000000000001

> <JCHEM_REFRACTIVITY>
167.83669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,13R,16S,17S,19R,20R,22R,25S,27S)-1,2,24,24-tetramethyl-9-(3-methylbut-2-en-1-yl)-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0^{2,13}.0^{3,11}.0^{5,10}.0^{17,19}.0^{17,27}.0^{20,25}]nonacosa-3(11),5,7,9-tetraen-16-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      16.368  -2.845   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.977  -2.185   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.709  -3.060   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.853  -0.650   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.461   0.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   1.545   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.604   2.420   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.480   3.955   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.089   4.615   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.822   3.740   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      10.324   4.096   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.522   2.782   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.524   1.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.946   2.205   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.722   0.298   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.224   0.654   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.957  -0.220   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.565   0.440   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.441   1.975   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.930   0.522   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.050   2.635   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.174   1.100   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.783   1.760   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.391   2.420   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.124   1.545   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.267   2.205   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.535   1.330   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.926   1.990   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.193   1.115   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.050   3.525   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.391   3.740   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.124   4.615   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.768   5.871   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.206   5.711   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.267   3.955   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.535   4.830   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.926   4.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.193   5.045   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.585   4.385   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.709   2.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.976   3.724   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.100   2.189   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.611   3.642   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                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   42                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    6   10                                                  
CONECT   15   13   16                                                       
CONECT   16   15   17   42                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   40                                             
CONECT   20   19                                                            
CONECT   21   19   22   23   37                                             
CONECT   22   21   23                                                       
CONECT   23   22   21   24                                                  
CONECT   24   23   25   35                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   24   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   21   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   19   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   12   16   43                                             
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₉NO₅

Average Mass

587.8010 Da

Monoisotopic Mass

587.36107 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C2C(NC3=C2C[C@H]2CC[C@@]4(O)[C@@]56O[C@@H]5[C@@H]5O[C@H](OC(C)(C)[C@H]5O[C@H]6CC[C@]4(C)[C@]32C)C=C(C)C)=CC=C1

InChI Identifier

InChI=1S/C37H49NO5/c1-20(2)12-13-22-10-9-11-25-28(22)24-19-23-14-17-36(39)34(7,35(23,8)30(24)38-25)16-15-26-37(36)32(43-37)29-31(40-26)33(5,6)42-27(41-29)18-21(3)4/h9-12,18,23,26-27,29,31-32,38-39H,13-17,19H2,1-8H3/t23-,26+,27-,29-,31+,32-,34-,35+,36+,37+/m1/s1

InChI Key

LLRYILBJBZFIRA-AMUXUUMESA-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
Albophoma yamanashiensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
3-alkylindole
Naphthalene
Indole or derivatives
Indole
Dioxepane
1,4-dioxepane
Benzenoid
Pyran
Oxane
Monosaccharide
Meta-dioxane
Heteroaromatic compound
Tertiary alcohol
Pyrrole
Cyclic alcohol
Oxacycle
Azacycle
Ether
Oxirane
Dialkyl ether
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

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Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

163060437

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,13r,16s,17s,19r,20r,22r,25s,27s)-1,2,24,24-tetramethyl-9-(3-methylbut-2-en-1-yl)-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0²,¹³.0³,¹¹.0⁵,¹⁰.0¹⁷,¹⁹.0¹⁷,²⁷.0²⁰,²⁵]nonacosa-3(11),5,7,9-tetraen-16-ol (NP0182388)

MOL for NP0182388 ((1r,2r,13r,16s,17s,19r,20r,22r,25s,27s)-1,2,24,24-tetramethyl-9-(3-methylbut-2-en-1-yl)-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0²,¹³.0³,¹¹.0⁵,¹⁰.0¹⁷,¹⁹.0¹⁷,²⁷.0²⁰,²⁵]nonacosa-3(11),5,7,9-tetraen-16-ol)

3D MOL for NP0182388 ((1r,2r,13r,16s,17s,19r,20r,22r,25s,27s)-1,2,24,24-tetramethyl-9-(3-methylbut-2-en-1-yl)-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0²,¹³.0³,¹¹.0⁵,¹⁰.0¹⁷,¹⁹.0¹⁷,²⁷.0²⁰,²⁵]nonacosa-3(11),5,7,9-tetraen-16-ol)

3D SDF for NP0182388 ((1r,2r,13r,16s,17s,19r,20r,22r,25s,27s)-1,2,24,24-tetramethyl-9-(3-methylbut-2-en-1-yl)-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0²,¹³.0³,¹¹.0⁵,¹⁰.0¹⁷,¹⁹.0¹⁷,²⁷.0²⁰,²⁵]nonacosa-3(11),5,7,9-tetraen-16-ol)

3D-SDF for NP0182388 ((1r,2r,13r,16s,17s,19r,20r,22r,25s,27s)-1,2,24,24-tetramethyl-9-(3-methylbut-2-en-1-yl)-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0²,¹³.0³,¹¹.0⁵,¹⁰.0¹⁷,¹⁹.0¹⁷,²⁷.0²⁰,²⁵]nonacosa-3(11),5,7,9-tetraen-16-ol)

PDB for NP0182388 ((1r,2r,13r,16s,17s,19r,20r,22r,25s,27s)-1,2,24,24-tetramethyl-9-(3-methylbut-2-en-1-yl)-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0²,¹³.0³,¹¹.0⁵,¹⁰.0¹⁷,¹⁹.0¹⁷,²⁷.0²⁰,²⁵]nonacosa-3(11),5,7,9-tetraen-16-ol)

3D PDB for NP0182388 ((1r,2r,13r,16s,17s,19r,20r,22r,25s,27s)-1,2,24,24-tetramethyl-9-(3-methylbut-2-en-1-yl)-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0²,¹³.0³,¹¹.0⁵,¹⁰.0¹⁷,¹⁹.0¹⁷,²⁷.0²⁰,²⁵]nonacosa-3(11),5,7,9-tetraen-16-ol)

SMILES for NP0182388 ((1r,2r,13r,16s,17s,19r,20r,22r,25s,27s)-1,2,24,24-tetramethyl-9-(3-methylbut-2-en-1-yl)-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0²,¹³.0³,¹¹.0⁵,¹⁰.0¹⁷,¹⁹.0¹⁷,²⁷.0²⁰,²⁵]nonacosa-3(11),5,7,9-tetraen-16-ol)

INCHI for NP0182388 ((1r,2r,13r,16s,17s,19r,20r,22r,25s,27s)-1,2,24,24-tetramethyl-9-(3-methylbut-2-en-1-yl)-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0²,¹³.0³,¹¹.0⁵,¹⁰.0¹⁷,¹⁹.0¹⁷,²⁷.0²⁰,²⁵]nonacosa-3(11),5,7,9-tetraen-16-ol)

Structure for NP0182388 ((1r,2r,13r,16s,17s,19r,20r,22r,25s,27s)-1,2,24,24-tetramethyl-9-(3-methylbut-2-en-1-yl)-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0²,¹³.0³,¹¹.0⁵,¹⁰.0¹⁷,¹⁹.0¹⁷,²⁷.0²⁰,²⁵]nonacosa-3(11),5,7,9-tetraen-16-ol)

3D Structure for NP0182388 ((1r,2r,13r,16s,17s,19r,20r,22r,25s,27s)-1,2,24,24-tetramethyl-9-(3-methylbut-2-en-1-yl)-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0²,¹³.0³,¹¹.0⁵,¹⁰.0¹⁷,¹⁹.0¹⁷,²⁷.0²⁰,²⁵]nonacosa-3(11),5,7,9-tetraen-16-ol)