NP-MRD: Showing NP-Card for (5s)-5-[(1r,3r,4r,6s,7e,9s,14r,16s,17r,26s,29r)-6,29-dihydroxy-3,7,10,16,17,29-hexamethyl-24-methylidene-30,31-dioxa-19-azapentacyclo[24.3.1.1¹,⁴.0⁹,¹⁴.0¹⁴,²⁰]hentriaconta-7,10,19-trien-11-yl]-3-methyloxolan-2-one (NP0194088)

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Record Information

Version

2.0

Created at

2022-09-04 11:40:50 UTC

Updated at

2022-09-04 11:40:50 UTC

NP-MRD ID

NP0194088

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5s)-5-[(1r,3r,4r,6s,7e,9s,14r,16s,17r,26s,29r)-6,29-dihydroxy-3,7,10,16,17,29-hexamethyl-24-methylidene-30,31-dioxa-19-azapentacyclo[24.3.1.1¹,⁴.0⁹,¹⁴.0¹⁴,²⁰]hentriaconta-7,10,19-trien-11-yl]-3-methyloxolan-2-one

Description

Spirolide I belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. (5s)-5-[(1r,3r,4r,6s,7e,9s,14r,16s,17r,26s,29r)-6,29-dihydroxy-3,7,10,16,17,29-hexamethyl-24-methylidene-30,31-dioxa-19-azapentacyclo[24.3.1.1¹,⁴.0⁹,¹⁴.0¹⁴,²⁰]hentriaconta-7,10,19-trien-11-yl]-3-methyloxolan-2-one is found in Alexandrium ostenfeldii. Based on a literature review very few articles have been published on Spirolide I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042213402D          

 47 52  0  0  1  0            999 V2000
    2.5496    0.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485    0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6110   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0288   -0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598   -0.1318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0082    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7454   -0.1567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3973    0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9241   -0.9728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7303   -1.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3706   -1.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5500   -1.6334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2823   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0195   -1.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9536   -2.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6247   -3.1084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4074   -2.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8973   -3.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7223   -3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4175   -4.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   -4.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6310   -3.9334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1976   -2.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -3.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4873   -2.5007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0620   -3.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7055   -4.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -4.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080   -4.2578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8138   -5.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864   -3.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -3.6882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0317   -2.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739   -2.8748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9936   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840   -4.1899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7017   -5.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -2.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580   -1.3485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2218   -1.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505   -2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145   -2.8571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6292   -3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -3.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135   -0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 17 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 25  1  6  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  6  0  0  0
 36 40  1  0  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  6  0  0  0
 41 47  1  0  0  0  0
  2 47  1  0  0  0  0
M  END

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
    1.7364   -3.0472   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -3.0070    1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117   -3.7961    2.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -3.1420    2.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -1.7549    1.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594   -1.7102    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492   -2.8946    0.5117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -3.5506   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1618    2.2827    1.3037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2454    1.8046    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9176    3.0975   -0.0099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3621    3.1642    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1642    4.1799    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5151    5.3664    0.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9888    3.6420    1.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315    1.8064    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028    3.1983    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513    0.7896    1.0376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2842    1.2777    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0255    3.3280    1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    2.3362   -1.0141 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9796    1.1482   -0.6199 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2722   -3.1019    3.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 38  1  0
 38 37  1  0
 36 37  1  1
 36 35  1  0
 35 34  1  0
 34 33  1  0
 33 31  1  0
 31 32  1  0
 31 29  1  0
 29 30  1  0
 29 28  2  0
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 27 25  1  0
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  6  5  1  0
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  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 47  1  0
 47 41  1  0
 41 42  1  0
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 44 45  1  0
 44 46  1  6
 41 40  1  0
 17 18  1  0
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 22 24  1  0
 34 38  1  0
 14 27  1  0
  6 14  1  0
 24 18  1  0
 44 36  1  0
 40 36  1  0
 39 95  1  0
 39 96  1  0
 39 97  1  0
 38 94  1  1
 37 92  1  0
 37 93  1  0
 34 91  1  1
 33 89  1  0
 33 90  1  0
 31 87  1  6
 32 88  1  0
 30 84  1  0
 30 85  1  0
 30 86  1  0
 28 83  1  0
 27 82  1  1
 26 79  1  0
 26 80  1  0
 26 81  1  0
 16 70  1  0
 16 71  1  0
 15 68  1  0
 15 69  1  0
 13 66  1  0
 13 67  1  0
 11 62  1  1
 12 63  1  0
 12 64  1  0
 12 65  1  0
  9 58  1  1
 10 59  1  0
 10 60  1  0
 10 61  1  0
  8 56  1  0
  8 57  1  0
  5 54  1  0
  5 55  1  0
  4 52  1  0
  4 53  1  0
  3 50  1  0
  3 51  1  0
  1 48  1  0
  1 49  1  0
 47107  1  0
 47108  1  0
 41 98  1  6
 42 99  1  0
 42100  1  0
 43101  1  0
 43102  1  0
 45103  1  0
 45104  1  0
 45105  1  0
 46106  1  0
 18 72  1  1
 19 73  1  0
 19 74  1  0
 20 75  1  6
 21 76  1  0
 21 77  1  0
 21 78  1  0
M  END


  Mrv1652309042213402D          

 47 52  0  0  1  0            999 V2000
    2.5496    0.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485    0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6110   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0288   -0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598   -0.1318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0082    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7454   -0.1567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3973    0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9241   -0.9728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7303   -1.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3706   -1.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5500   -1.6334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2823   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0195   -1.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9536   -2.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6247   -3.1084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4074   -2.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8973   -3.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7223   -3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4175   -4.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   -4.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6310   -3.9334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1976   -2.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -3.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4873   -2.5007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0620   -3.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7055   -4.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -4.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080   -4.2578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8138   -5.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864   -3.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -3.6882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0317   -2.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739   -2.8748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9936   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840   -4.1899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7017   -5.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -2.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580   -1.3485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2218   -1.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505   -2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145   -2.8571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6292   -3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -3.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135   -0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 17 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 25  1  6  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  6  0  0  0
 36 40  1  0  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  6  0  0  0
 41 47  1  0  0  0  0
  2 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194088

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@@]23O[C@@H]1C[C@H](O)C(C)=C[C@H]1C(C)=C(CC[C@@]11C[C@H](C)[C@@H](C)CN=C1CCCC(=C)C[C@H](CC[C@@]2(C)O)O3)[C@@H]1CC(C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C40H61NO6/c1-23-10-9-11-36-39(20-26(4)28(6)22-41-36)15-13-31(35-18-25(3)37(43)45-35)29(7)32(39)17-24(2)33(42)19-34-27(5)21-40(47-34)38(8,44)14-12-30(16-23)46-40/h17,25-28,30,32-35,42,44H,1,9-16,18-22H2,2-8H3/b24-17+/t25?,26-,27+,28-,30-,32-,33-,34+,35-,38+,39+,40+/m0/s1

> <INCHI_KEY>
RUSQWLZFEGOAMG-AYUTXBKXSA-N

> <FORMULA>
C40H61NO6

> <MOLECULAR_WEIGHT>
651.929

> <EXACT_MASS>
651.449888688

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
74.92748301407994

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5-[(1R,3R,4R,6S,7E,9S,14R,16S,17R,26S,29R)-6,29-dihydroxy-3,7,10,16,17,29-hexamethyl-24-methylidene-30,31-dioxa-19-azapentacyclo[24.3.1.1^{1,4}.0^{9,14}.0^{14,20}]hentriaconta-7,10,19-trien-11-yl]-3-methyloxolan-2-one

> <JCHEM_LOGP>
6.775151850999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.556647512609388

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.121172090908324

> <JCHEM_PKA_STRONGEST_BASIC>
8.457139523828502

> <JCHEM_POLAR_SURFACE_AREA>
97.58000000000001

> <JCHEM_REFRACTIVITY>
186.11039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-[(1R,3R,4R,6S,7E,9S,14R,16S,17R,26S,29R)-6,29-dihydroxy-3,7,10,16,17,29-hexamethyl-24-methylidene-30,31-dioxa-19-azapentacyclo[24.3.1.1^{1,4}.0^{9,14}.0^{14,20}]hentriaconta-7,10,19-trien-11-yl]-3-methyloxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       4.759   1.245   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.687   0.015   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.184   0.425   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.607  -0.177   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.780  -1.192   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.254  -1.762   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      11.685  -0.246   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      13.082   0.401   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.458  -0.292   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.675   0.651   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.792  -1.816   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.297  -2.143   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.758  -3.194   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.227  -3.049   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.594  -2.277   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.970  -3.350   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.847  -4.907   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.099  -5.802   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.560  -5.315   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.475  -6.554   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.015  -6.543   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.579  -7.807   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.066  -9.268   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.111  -7.342   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.436  -5.517   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.311  -7.052   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.110  -4.668   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.316  -6.053   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.650  -7.473   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.666  -8.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.162  -7.948   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.986  -9.478   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.815  -7.145   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.254  -6.885   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.659  -5.434   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.058  -5.366   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.721  -6.935   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.010  -7.821   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.043  -9.361   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.625  -3.868   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.842  -2.517   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.281  -2.649   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.588  -4.036   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.454  -5.333   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.175  -6.191   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.419  -6.873   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.879  -1.316   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    6   15   27                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   18                                                       
CONECT   25   17   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   14   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   40   44                                             
CONECT   37   36   38                                                       
CONECT   38   37   34   39                                                  
CONECT   39   38                                                            
CONECT   40   36   41                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   36   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   41    2                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₁NO₆

Average Mass

651.9290 Da

Monoisotopic Mass

651.44989 Da

IUPAC Name

(5S)-5-[(1R,3R,4R,6S,7E,9S,14R,16S,17R,26S,29R)-6,29-dihydroxy-3,7,10,16,17,29-hexamethyl-24-methylidene-30,31-dioxa-19-azapentacyclo[24.3.1.1^{1,4}.0^{9,14}.0^{14,20}]hentriaconta-7,10,19-trien-11-yl]-3-methyloxolan-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@@]23O[C@@H]1C[C@H](O)C(C)=C[C@H]1C(C)=C(CC[C@@]11C[C@H](C)[C@@H](C)CN=C1CCCC(=C)C[C@H](CC[C@@]2(C)O)O3)[C@@H]1CC(C)C(=O)O1

InChI Identifier

InChI=1S/C40H61NO6/c1-23-10-9-11-36-39(20-26(4)28(6)22-41-36)15-13-31(35-18-25(3)37(43)45-35)29(7)32(39)17-24(2)33(42)19-34-27(5)21-40(47-34)38(8,44)14-12-30(16-23)46-40/h17,25-28,30,32-35,42,44H,1,9-16,18-22H2,2-8H3/b24-17+/t25?,26-,27+,28-,30-,32-,33-,34+,35-,38+,39+,40+/m0/s1

InChI Key

RUSQWLZFEGOAMG-AYUTXBKXSA-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
Alexandrium ostenfeldii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azepines

Sub Class

Not Available

Direct Parent

Azepines

Alternative Parents

Substituents

Azepine
Ketal
Gamma butyrolactone
Oxane
Oxolane
Tertiary alcohol
Carboxylic acid ester
Ketimine
Lactone
Secondary alcohol
Carboxylic acid derivative
Acetal
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Imine
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Carbonyl group
Organopnictogen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	6.78	ChemAxon
pKa (Strongest Acidic)	13.12	ChemAxon
pKa (Strongest Basic)	8.46	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.58 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	186.11 m³·mol⁻¹	ChemAxon
Polarizability	74.93 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00048146

Chemspider ID

27024524

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44236122

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5s)-5-[(1r,3r,4r,6s,7e,9s,14r,16s,17r,26s,29r)-6,29-dihydroxy-3,7,10,16,17,29-hexamethyl-24-methylidene-30,31-dioxa-19-azapentacyclo[24.3.1.1¹,⁴.0⁹,¹⁴.0¹⁴,²⁰]hentriaconta-7,10,19-trien-11-yl]-3-methyloxolan-2-one (NP0194088)

MOL for NP0194088 ((5s)-5-[(1r,3r,4r,6s,7e,9s,14r,16s,17r,26s,29r)-6,29-dihydroxy-3,7,10,16,17,29-hexamethyl-24-methylidene-30,31-dioxa-19-azapentacyclo[24.3.1.1¹,⁴.0⁹,¹⁴.0¹⁴,²⁰]hentriaconta-7,10,19-trien-11-yl]-3-methyloxolan-2-one)

3D MOL for NP0194088 ((5s)-5-[(1r,3r,4r,6s,7e,9s,14r,16s,17r,26s,29r)-6,29-dihydroxy-3,7,10,16,17,29-hexamethyl-24-methylidene-30,31-dioxa-19-azapentacyclo[24.3.1.1¹,⁴.0⁹,¹⁴.0¹⁴,²⁰]hentriaconta-7,10,19-trien-11-yl]-3-methyloxolan-2-one)

3D SDF for NP0194088 ((5s)-5-[(1r,3r,4r,6s,7e,9s,14r,16s,17r,26s,29r)-6,29-dihydroxy-3,7,10,16,17,29-hexamethyl-24-methylidene-30,31-dioxa-19-azapentacyclo[24.3.1.1¹,⁴.0⁹,¹⁴.0¹⁴,²⁰]hentriaconta-7,10,19-trien-11-yl]-3-methyloxolan-2-one)

3D-SDF for NP0194088 ((5s)-5-[(1r,3r,4r,6s,7e,9s,14r,16s,17r,26s,29r)-6,29-dihydroxy-3,7,10,16,17,29-hexamethyl-24-methylidene-30,31-dioxa-19-azapentacyclo[24.3.1.1¹,⁴.0⁹,¹⁴.0¹⁴,²⁰]hentriaconta-7,10,19-trien-11-yl]-3-methyloxolan-2-one)

PDB for NP0194088 ((5s)-5-[(1r,3r,4r,6s,7e,9s,14r,16s,17r,26s,29r)-6,29-dihydroxy-3,7,10,16,17,29-hexamethyl-24-methylidene-30,31-dioxa-19-azapentacyclo[24.3.1.1¹,⁴.0⁹,¹⁴.0¹⁴,²⁰]hentriaconta-7,10,19-trien-11-yl]-3-methyloxolan-2-one)

3D PDB for NP0194088 ((5s)-5-[(1r,3r,4r,6s,7e,9s,14r,16s,17r,26s,29r)-6,29-dihydroxy-3,7,10,16,17,29-hexamethyl-24-methylidene-30,31-dioxa-19-azapentacyclo[24.3.1.1¹,⁴.0⁹,¹⁴.0¹⁴,²⁰]hentriaconta-7,10,19-trien-11-yl]-3-methyloxolan-2-one)

SMILES for NP0194088 ((5s)-5-[(1r,3r,4r,6s,7e,9s,14r,16s,17r,26s,29r)-6,29-dihydroxy-3,7,10,16,17,29-hexamethyl-24-methylidene-30,31-dioxa-19-azapentacyclo[24.3.1.1¹,⁴.0⁹,¹⁴.0¹⁴,²⁰]hentriaconta-7,10,19-trien-11-yl]-3-methyloxolan-2-one)

INCHI for NP0194088 ((5s)-5-[(1r,3r,4r,6s,7e,9s,14r,16s,17r,26s,29r)-6,29-dihydroxy-3,7,10,16,17,29-hexamethyl-24-methylidene-30,31-dioxa-19-azapentacyclo[24.3.1.1¹,⁴.0⁹,¹⁴.0¹⁴,²⁰]hentriaconta-7,10,19-trien-11-yl]-3-methyloxolan-2-one)

Structure for NP0194088 ((5s)-5-[(1r,3r,4r,6s,7e,9s,14r,16s,17r,26s,29r)-6,29-dihydroxy-3,7,10,16,17,29-hexamethyl-24-methylidene-30,31-dioxa-19-azapentacyclo[24.3.1.1¹,⁴.0⁹,¹⁴.0¹⁴,²⁰]hentriaconta-7,10,19-trien-11-yl]-3-methyloxolan-2-one)

3D Structure for NP0194088 ((5s)-5-[(1r,3r,4r,6s,7e,9s,14r,16s,17r,26s,29r)-6,29-dihydroxy-3,7,10,16,17,29-hexamethyl-24-methylidene-30,31-dioxa-19-azapentacyclo[24.3.1.1¹,⁴.0⁹,¹⁴.0¹⁴,²⁰]hentriaconta-7,10,19-trien-11-yl]-3-methyloxolan-2-one)