NP-MRD: Showing NP-Card for 6,18,30,33-tetrahydroxy-10,11,15,23,34-pentamethyl-8-(2-methylpropyl)-26,36-dioxa-7-azanonacyclo[20.8.4.1²,²¹.1²³,³⁰.0¹,²².0³,²⁰.0⁵,⁹.0⁵,¹³.0²⁴,²⁸]hexatriaconta-6,11,14,24,27,33-hexaene-4,19,29,31,32,35-hexone (NP0216039)

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Record Information

Version

2.0

Created at

2022-09-05 15:51:09 UTC

Updated at

2022-09-05 15:51:10 UTC

NP-MRD ID

NP0216039

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,18,30,33-tetrahydroxy-10,11,15,23,34-pentamethyl-8-(2-methylpropyl)-26,36-dioxa-7-azanonacyclo[20.8.4.1²,²¹.1²³,³⁰.0¹,²².0³,²⁰.0⁵,⁹.0⁵,¹³.0²⁴,²⁸]hexatriaconta-6,11,14,24,27,33-hexaene-4,19,29,31,32,35-hexone

Description

6,18,30,33-Tetrahydroxy-10,11,15,23,34-pentamethyl-8-(2-methylpropyl)-26,36-dioxa-7-azanonacyclo[20.8.4.1²,²¹.1²³,³⁰.0¹,²².0³,²⁰.0⁵,⁹.0⁵,¹³.0²⁴,²⁸]Hexatriaconta-6,11,14,24,27,33-hexaene-4,19,29,31,32,35-hexone belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. 6,18,30,33-tetrahydroxy-10,11,15,23,34-pentamethyl-8-(2-methylpropyl)-26,36-dioxa-7-azanonacyclo[20.8.4.1²,²¹.1²³,³⁰.0¹,²².0³,²⁰.0⁵,⁹.0⁵,¹³.0²⁴,²⁸]hexatriaconta-6,11,14,24,27,33-hexaene-4,19,29,31,32,35-hexone is found in Aspergillus flavipes. Based on a literature review very few articles have been published on 6,18,30,33-tetrahydroxy-10,11,15,23,34-pentamethyl-8-(2-methylpropyl)-26,36-dioxa-7-azanonacyclo[20.8.4.1²,²¹.1²³,³⁰.0¹,²².0³,²⁰.0⁵,⁹.0⁵,¹³.0²⁴,²⁸]Hexatriaconta-6,11,14,24,27,33-hexaene-4,19,29,31,32,35-hexone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052217512D          

 55 63  0  0  0  0            999 V2000
   11.7108    6.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8556    6.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4539    5.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6409    4.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3631    4.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3789    3.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1469    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6725    2.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8914    2.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9503    3.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1707    3.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3862    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5206    1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2925    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8823    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6731    3.7749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451    4.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8573    5.4519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9345    4.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3109    4.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6251    5.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084    4.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9823    5.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3810    6.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0065    7.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2059    6.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380    6.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6046    6.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4295    6.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1574    5.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7601    4.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0096    4.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    4.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5619    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8675    2.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9612    3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775    2.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5351    4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3985    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7587    4.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9407    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    5.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210    3.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451    3.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8982    3.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4326    2.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658    2.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242    3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    3.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    3.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    4.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468    4.2769    0.0000 C   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  4  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  4 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 30 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 33 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  2  0  0  0  0
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 53 54  1  0  0  0  0
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 51 55  1  0  0  0  0
 43 55  1  0  0  0  0
M  END

     RDKit          3D

100108  0  0  0  0  0  0  0  0999 V2000
    5.7792    0.3922   -2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0281    4.1220   -1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    3.2597   -0.5267 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.2463    2.0763   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645    2.0737   -2.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    0.9330   -0.4762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7475   -0.1480   -0.1818 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9654    1.0636    1.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -0.6638    1.7192 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -1.4321    0.7518 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1973   -3.8033   -1.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0103   -3.7216    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -4.8118    0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2057   -3.2913    1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0919   -2.3526    1.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3069    2.0289   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199    1.1046    3.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -4.3844   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1900   -4.1560    2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3811   -0.5985    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -1.0082   -2.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6911   -0.5175   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3508    0.5575   -1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 26  1  0
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 21 19  2  0
 19 20  1  0
 18 19  1  1
 18 27  1  0
 27 28  1  0
 28 29  1  0
 28  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
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  6  8  1  0
  8  9  1  0
  9 10  1  0
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 12 13  2  0
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 14 32  1  0
 32 31  1  0
 31 30  1  0
 30 15  1  0
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 42 40  1  1
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 40 38  1  0
 38 39  2  0
 38 36  1  0
 36 37  1  0
 36 34  2  0
 34 35  1  0
 33 34  1  1
 33 52  1  0
 52 53  1  6
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 54 43  1  0
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 45 47  1  0
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 49 50  1  0
 50 51  2  0
 27 22  1  0
 15 14  1  0
 33 42  1  0
 51 52  1  0
  4 18  1  0
 33 32  1  0
 51 47  1  0
 16 18  1  0
 43 42  1  0
 25 78  1  0
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 25 80  1  0
 24 77  1  0
 26 81  1  0
 26 82  1  0
 26 83  1  0
 23 75  1  0
 23 76  1  0
 22 74  1  1
 20 73  1  0
 27 84  1  6
 28 85  1  1
 29 86  1  0
 29 87  1  0
 29 88  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  3 59  1  0
  4 60  1  6
  5 61  1  0
  7 62  1  0
  7 63  1  0
  7 64  1  0
  8 65  1  0
  8 66  1  0
  9 67  1  0
  9 68  1  0
 10 69  1  1
 11 70  1  0
 14 71  1  1
 32 90  1  6
 30 89  1  6
 15 72  1  1
 37 94  1  0
 35 91  1  0
 35 92  1  0
 35 93  1  0
 53 98  1  0
 53 99  1  0
 53100  1  0
 44 95  1  0
 48 96  1  0
 50 97  1  0
M  END


  Mrv1652309052217512D          

 55 63  0  0  0  0            999 V2000
   11.7108    6.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8556    6.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4539    5.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6409    4.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3631    4.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3789    3.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1469    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6725    2.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8914    2.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9503    3.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1707    3.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3862    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5206    1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2925    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8823    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6731    3.7749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451    4.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8573    5.4519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9345    4.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3109    4.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6251    5.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084    4.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9823    5.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3810    6.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0065    7.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2059    6.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380    6.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6046    6.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4295    6.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1574    5.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7601    4.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0096    4.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    4.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5619    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8675    2.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9612    3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775    2.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5351    4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    3.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7587    4.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9407    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    5.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210    3.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451    3.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8982    3.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4326    2.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658    2.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242    3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    3.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    3.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    4.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468    4.2769    0.0000 C   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  4  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  4 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 30 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 33 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 51 55  1  0  0  0  0
 43 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216039

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1N=C(O)C23C1C(C)C(C)=CC2C=C(C)CCC(O)C(=O)C1C2OC(C1C3=O)C13C(=O)C(=O)C(O)=C(C)C21C1(C)C(=O)C3(O)C(=O)C2=COC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C42H45NO12/c1-15(2)10-23-27-18(5)17(4)12-20-11-16(3)8-9-24(44)29(46)25-26(32(49)39(20,27)37(52)43-23)35-41-33(50)30(47)28(45)19(6)40(41,34(25)55-35)38(7)22-14-54-13-21(22)31(48)42(41,53)36(38)51/h11-15,18,20,23-27,34-35,44-45,53H,8-10H2,1-7H3,(H,43,52)

> <INCHI_KEY>
WEVIVHPYGGRQFI-UHFFFAOYSA-N

> <FORMULA>
C42H45NO12

> <MOLECULAR_WEIGHT>
755.817

> <EXACT_MASS>
755.294175893

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
75.21332832918725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,18,30,33-tetrahydroxy-10,11,15,23,34-pentamethyl-8-(2-methylpropyl)-26,36-dioxa-7-azanonacyclo[20.8.4.1^{2,21}.1^{23,30}.0^{1,22}.0^{3,20}.0^{5,9}.0^{5,13}.0^{24,28}]hexatriaconta-6,11,14,24,27,33-hexaene-4,19,29,31,32,35-hexone

> <JCHEM_LOGP>
4.189218492666669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.390182346735907

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.934193150197053

> <JCHEM_PKA_STRONGEST_BASIC>
2.214920977789763

> <JCHEM_POLAR_SURFACE_AREA>
218.07

> <JCHEM_REFRACTIVITY>
195.3556

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6,18,30,33-tetrahydroxy-10,11,15,23,34-pentamethyl-8-(2-methylpropyl)-26,36-dioxa-7-azanonacyclo[20.8.4.1^{2,21}.1^{23,30}.0^{1,22}.0^{3,20}.0^{5,9}.0^{5,13}.0^{24,28}]hexatriaconta-6,11,14,24,27,33-hexaene-4,19,29,31,32,35-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      21.860  11.854   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.264  11.666   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.514  10.157   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.863   8.657   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.211   7.913   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.241   6.373   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.674   5.664   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.922   5.578   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.331   4.028   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.574   6.322   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.119   5.818   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.521   4.233   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.772   2.703   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.213   2.159   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.580   1.727   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      16.190   7.046   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      17.071   8.309   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.534  10.177   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      18.544   7.862   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.380   8.870   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.967  10.411   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.696   8.911   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.900  10.230   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.645  11.578   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.945  13.081   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      17.184  11.607   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      18.738  11.435   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      17.929  12.956   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.468  12.985   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.361  10.200   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.486   9.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.951   7.563   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.412   7.533   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.249   6.064   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.819   4.482   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.128   6.156   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.411   4.429   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.332   7.474   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.668   7.347   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.197   8.404   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.077   9.855   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.616   8.852   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.089   9.052   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.399  10.716   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.613   7.347   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.724   6.769   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      12.877   6.089   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      13.874   4.734   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.414   5.607   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.509   3.807   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.125   6.450   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.712   5.839   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       7.694   6.995   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.478   8.320   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.981   7.983   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   19                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    4   10   20                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   32                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28    2                                                       
CONECT   30   23   31   42                                                  
CONECT   31   30   32                                                       
CONECT   32   31   22   33                                                  
CONECT   33   32   34   42   47                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   30   33   43                                             
CONECT   43   42   44   45   55                                             
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   33   48   49                                             
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   55                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   51   43                                                  
MASTER        0    0    0    0    0    0    0    0   55    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₅NO₁₂

Average Mass

755.8170 Da

Monoisotopic Mass

755.29418 Da

IUPAC Name

6,18,30,33-tetrahydroxy-10,11,15,23,34-pentamethyl-8-(2-methylpropyl)-26,36-dioxa-7-azanonacyclo[20.8.4.1^{2,21}.1^{23,30}.0^{1,22}.0^{3,20}.0^{5,9}.0^{5,13}.0^{24,28}]hexatriaconta-6,11,14,24,27,33-hexaene-4,19,29,31,32,35-hexone

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC1N=C(O)C23C1C(C)C(C)=CC2C=C(C)CCC(O)C(=O)C1C2OC(C1C3=O)C13C(=O)C(=O)C(O)=C(C)C21C1(C)C(=O)C3(O)C(=O)C2=COC=C12

InChI Identifier

InChI=1S/C42H45NO12/c1-15(2)10-23-27-18(5)17(4)12-20-11-16(3)8-9-24(44)29(46)25-26(32(49)39(20,27)37(52)43-23)35-41-33(50)30(47)28(45)19(6)40(41,34(25)55-35)38(7)22-14-54-13-21(22)31(48)42(41,53)36(38)51/h11-15,18,20,23-27,34-35,44-45,53H,8-10H2,1-7H3,(H,43,52)

InChI Key

WEVIVHPYGGRQFI-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
Aspergillus flavipes	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Aspochalasin skeleton
Cytochalasan
Isoindolone
Cycloheptafuran
Alkaloid or derivatives
Isoindole or derivatives
Isoindoline
Aryl alkyl ketone
Aryl ketone
Cyclohexenone
2-pyrrolidone
Pyrrolidone
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Pyrrolidine
Furan
Cyclic alcohol
Cyclic ketone
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Ketone
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Ether
Enol
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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
logP	4.19	ChemAxon
pKa (Strongest Acidic)	4.93	ChemAxon
pKa (Strongest Basic)	2.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	218.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	195.36 m³·mol⁻¹	ChemAxon
Polarizability	75.21 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163093175

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,18,30,33-tetrahydroxy-10,11,15,23,34-pentamethyl-8-(2-methylpropyl)-26,36-dioxa-7-azanonacyclo[20.8.4.1²,²¹.1²³,³⁰.0¹,²².0³,²⁰.0⁵,⁹.0⁵,¹³.0²⁴,²⁸]hexatriaconta-6,11,14,24,27,33-hexaene-4,19,29,31,32,35-hexone (NP0216039)

MOL for NP0216039 (6,18,30,33-tetrahydroxy-10,11,15,23,34-pentamethyl-8-(2-methylpropyl)-26,36-dioxa-7-azanonacyclo[20.8.4.1²,²¹.1²³,³⁰.0¹,²².0³,²⁰.0⁵,⁹.0⁵,¹³.0²⁴,²⁸]hexatriaconta-6,11,14,24,27,33-hexaene-4,19,29,31,32,35-hexone)

3D MOL for NP0216039 (6,18,30,33-tetrahydroxy-10,11,15,23,34-pentamethyl-8-(2-methylpropyl)-26,36-dioxa-7-azanonacyclo[20.8.4.1²,²¹.1²³,³⁰.0¹,²².0³,²⁰.0⁵,⁹.0⁵,¹³.0²⁴,²⁸]hexatriaconta-6,11,14,24,27,33-hexaene-4,19,29,31,32,35-hexone)

3D SDF for NP0216039 (6,18,30,33-tetrahydroxy-10,11,15,23,34-pentamethyl-8-(2-methylpropyl)-26,36-dioxa-7-azanonacyclo[20.8.4.1²,²¹.1²³,³⁰.0¹,²².0³,²⁰.0⁵,⁹.0⁵,¹³.0²⁴,²⁸]hexatriaconta-6,11,14,24,27,33-hexaene-4,19,29,31,32,35-hexone)

3D-SDF for NP0216039 (6,18,30,33-tetrahydroxy-10,11,15,23,34-pentamethyl-8-(2-methylpropyl)-26,36-dioxa-7-azanonacyclo[20.8.4.1²,²¹.1²³,³⁰.0¹,²².0³,²⁰.0⁵,⁹.0⁵,¹³.0²⁴,²⁸]hexatriaconta-6,11,14,24,27,33-hexaene-4,19,29,31,32,35-hexone)

PDB for NP0216039 (6,18,30,33-tetrahydroxy-10,11,15,23,34-pentamethyl-8-(2-methylpropyl)-26,36-dioxa-7-azanonacyclo[20.8.4.1²,²¹.1²³,³⁰.0¹,²².0³,²⁰.0⁵,⁹.0⁵,¹³.0²⁴,²⁸]hexatriaconta-6,11,14,24,27,33-hexaene-4,19,29,31,32,35-hexone)

3D PDB for NP0216039 (6,18,30,33-tetrahydroxy-10,11,15,23,34-pentamethyl-8-(2-methylpropyl)-26,36-dioxa-7-azanonacyclo[20.8.4.1²,²¹.1²³,³⁰.0¹,²².0³,²⁰.0⁵,⁹.0⁵,¹³.0²⁴,²⁸]hexatriaconta-6,11,14,24,27,33-hexaene-4,19,29,31,32,35-hexone)

SMILES for NP0216039 (6,18,30,33-tetrahydroxy-10,11,15,23,34-pentamethyl-8-(2-methylpropyl)-26,36-dioxa-7-azanonacyclo[20.8.4.1²,²¹.1²³,³⁰.0¹,²².0³,²⁰.0⁵,⁹.0⁵,¹³.0²⁴,²⁸]hexatriaconta-6,11,14,24,27,33-hexaene-4,19,29,31,32,35-hexone)

INCHI for NP0216039 (6,18,30,33-tetrahydroxy-10,11,15,23,34-pentamethyl-8-(2-methylpropyl)-26,36-dioxa-7-azanonacyclo[20.8.4.1²,²¹.1²³,³⁰.0¹,²².0³,²⁰.0⁵,⁹.0⁵,¹³.0²⁴,²⁸]hexatriaconta-6,11,14,24,27,33-hexaene-4,19,29,31,32,35-hexone)

Structure for NP0216039 (6,18,30,33-tetrahydroxy-10,11,15,23,34-pentamethyl-8-(2-methylpropyl)-26,36-dioxa-7-azanonacyclo[20.8.4.1²,²¹.1²³,³⁰.0¹,²².0³,²⁰.0⁵,⁹.0⁵,¹³.0²⁴,²⁸]hexatriaconta-6,11,14,24,27,33-hexaene-4,19,29,31,32,35-hexone)

3D Structure for NP0216039 (6,18,30,33-tetrahydroxy-10,11,15,23,34-pentamethyl-8-(2-methylpropyl)-26,36-dioxa-7-azanonacyclo[20.8.4.1²,²¹.1²³,³⁰.0¹,²².0³,²⁰.0⁵,⁹.0⁵,¹³.0²⁴,²⁸]hexatriaconta-6,11,14,24,27,33-hexaene-4,19,29,31,32,35-hexone)