NP-MRD: Showing NP-Card for (3r,5s)-5-[(1s,4s,6s,7r,9r,10e,12s,17r,20r,29s,32s)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷.0¹⁷,²³]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one (NP0143699)

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Record Information

Version

2.0

Created at

2022-09-01 22:31:40 UTC

Updated at

2022-09-01 22:31:40 UTC

NP-MRD ID

NP0143699

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,5s)-5-[(1s,4s,6s,7r,9r,10e,12s,17r,20r,29s,32s)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷.0¹⁷,²³]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022200312D          

 50 56  0  0  1  0            999 V2000
    3.6567   -1.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556   -0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1481   -1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3061   -1.3813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848   -2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770   -2.8034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3353   -3.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138   -3.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4477   -2.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7736   -2.0025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2932   -1.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1271   -1.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5368   -2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6315   -1.6121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2991   -1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6311   -2.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2984   -2.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2909   -2.7391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1529   -3.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779   -4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0930   -4.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8327   -4.6662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1457   -5.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156   -4.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1171   -5.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799   -4.1597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1209   -4.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605   -3.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250   -2.8526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5295   -2.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969   -1.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3605   -1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -1.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -2.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5258   -3.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9021   -3.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  1  0  0  0
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 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  6  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  1  0  0  0
 40 46  1  0  0  0  0
  2 46  1  0  0  0  0
 38 47  1  1  0  0  0
 35 47  1  0  0  0  0
 35 48  1  0  0  0  0
 48 49  1  0  0  0  0
 33 49  1  0  0  0  0
 49 50  1  1  0  0  0
M  END

     RDKit          3D

113119  0  0  0  0  0  0  0  0999 V2000
    2.5423    4.1893    1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    2.9264    1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    2.5116    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7771   -2.6747    2.5556 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.1530   -1.9358    4.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9586   -2.3571   -1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0346   -1.6705    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491   -3.1137    2.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945   -3.4892    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331   -5.3363    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906   -5.1926    1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346   -4.6692    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
 50 49  1  0
 49 48  1  0
 35 48  1  1
 35 36  1  0
 36 37  1  0
 38 37  1  1
 38 47  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  6
 40 46  1  0
 46  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 16 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 49  1  0
 47 35  1  0
 13  6  1  0
 26 13  1  0
 34 35  1  0
 43 38  1  0
 23 17  1  0
 50111  1  0
 50112  1  0
 50113  1  0
 49110  1  1
 48108  1  0
 48109  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  0
 37 96  1  0
 40 97  1  1
 41 98  1  0
 41 99  1  0
 42100  1  0
 42101  1  0
 44102  1  0
 44103  1  0
 44104  1  0
 45105  1  0
 46106  1  0
 46107  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  6
 10 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 15 72  1  0
 17 73  1  6
 18 74  1  0
 18 75  1  0
 19 76  1  1
 20 77  1  0
 20 78  1  0
 20 79  1  0
 25 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  6
 27 84  1  0
 29 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  6
 31 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  6
M  END


  Mrv1652309022200312D          

 50 56  0  0  1  0            999 V2000
    3.6567   -1.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556   -0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1481   -1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3061   -1.3813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848   -2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770   -2.8034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3353   -3.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138   -3.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4477   -2.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7736   -2.0025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2932   -1.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1271   -1.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5368   -2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3618   -2.0241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8470   -1.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6315   -1.6121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2991   -1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6311   -2.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2984   -2.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8464   -2.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1285   -2.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5425   -3.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2909   -2.7391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1529   -3.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779   -4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0930   -4.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8327   -4.6662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1457   -5.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156   -4.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649   -4.9265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1171   -5.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799   -4.1597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1209   -4.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605   -3.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250   -2.8526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5295   -2.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969   -1.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3605   -1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -1.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -2.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5258   -3.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225   -3.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779   -0.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -3.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165   -4.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   -5.3827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2619   -6.1076    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  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  6  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  1  0  0  0
 40 46  1  0  0  0  0
  2 46  1  0  0  0  0
 38 47  1  1  0  0  0
 35 47  1  0  0  0  0
 35 48  1  0  0  0  0
 48 49  1  0  0  0  0
 33 49  1  0  0  0  0
 49 50  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0143699

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@]23CC[C@@]4(O2)O[C@@H](CC[C@]4(C)O)CC(=C)CCCC2=NC[C@H](C)CC[C@]22CCC([C@@H]4C[C@@H](C)C(=O)O4)=C(C)[C@@H]2\C=C(C)/[C@H](O)C[C@H]1O3

> <INCHI_IDENTIFIER>
InChI=1S/C42H63NO7/c1-25-9-8-10-37-40(15-11-26(2)24-43-37)16-13-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(49-35)17-18-42(50-41)39(7,46)14-12-31(19-25)48-42/h20,26,28-29,31,33-36,44,46H,1,8-19,21-24H2,2-7H3/b27-20-/t26-,28-,29+,31+,33+,34-,35-,36+,39+,40-,41+,42+/m1/s1

> <INCHI_KEY>
OAUJUGKOYSWZJH-YZUDFXCSSA-N

> <FORMULA>
C42H63NO7

> <MOLECULAR_WEIGHT>
693.966

> <EXACT_MASS>
693.460453373

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
78.8295693849557

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5S)-5-[(1S,4S,6S,7R,9R,10E,12S,17R,20R,29S,32S)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1^{1,4}.1^{4,7}.0^{12,17}.0^{17,23}]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
6.9497368213333335

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.556472778313207

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.116767914263193

> <JCHEM_PKA_STRONGEST_BASIC>
8.33614548986659

> <JCHEM_POLAR_SURFACE_AREA>
106.81000000000002

> <JCHEM_REFRACTIVITY>
195.21229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S)-5-[(1S,4S,6S,7R,9R,10E,12S,17R,20R,29S,32S)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1^{1,4}.1^{4,7}.0^{12,17}.0^{17,23}]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       6.826  -2.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.353  -0.661   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.796  -0.056   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.384  -0.217   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.744  -1.055   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.476  -2.516   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       9.905  -2.578   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.932  -3.756   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.290  -5.233   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.093  -6.201   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.666  -5.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.036  -5.179   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.644  -3.738   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.614  -2.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.171  -2.434   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.935  -3.778   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.475  -3.778   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.381  -2.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.845  -3.009   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.092  -2.105   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.845  -4.549   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.090  -5.455   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      18.380  -5.025   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      15.173  -5.115   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.946  -6.447   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.610  -5.113   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.352  -6.738   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.279  -7.931   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.240  -9.134   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.888  -8.710   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.472 -10.135   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.362  -9.129   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.774  -9.196   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.819  -9.365   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.562  -7.765   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.959  -7.953   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.100  -6.656   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.967  -5.325   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.722  -3.898   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.101  -2.428   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.540  -2.351   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.654  -3.615   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.367  -4.999   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.981  -5.671   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.095  -6.515   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.812  -1.016   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.417  -6.099   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.124  -8.122   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.824 -10.048   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.089 -11.401   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    6   14   26                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   17                                                       
CONECT   24   16   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   13   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   49                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   47   48                                             
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43   47                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   40    2                                                       
CONECT   47   38   35                                                       
CONECT   48   35   49                                                       
CONECT   49   48   33   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₃NO₇

Average Mass

693.9660 Da

Monoisotopic Mass

693.46045 Da

IUPAC Name

(3R,5S)-5-[(1S,4S,6S,7R,9R,10E,12S,17R,20R,29S,32S)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1^{1,4}.1^{4,7}.0^{12,17}.0^{17,23}]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@]23CC[C@@]4(O2)O[C@@H](CC[C@]4(C)O)CC(=C)CCCC2=NC[C@H](C)CC[C@]22CCC([C@@H]4C[C@@H](C)C(=O)O4)=C(C)[C@@H]2\C=C(C)/[C@H](O)C[C@H]1O3

InChI Identifier

InChI=1S/C42H63NO7/c1-25-9-8-10-37-40(15-11-26(2)24-43-37)16-13-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(49-35)17-18-42(50-41)39(7,46)14-12-31(19-25)48-42/h20,26,28-29,31,33-36,44,46H,1,8-19,21-24H2,2-7H3/b27-20-/t26-,28-,29+,31+,33+,34-,35-,36+,39+,40-,41+,42+/m1/s1

InChI Key

OAUJUGKOYSWZJH-YZUDFXCSSA-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

Classification

Not classified

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	4.78	ALOGPS
logP	6.95	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	13.12	ChemAxon
pKa (Strongest Basic)	8.34	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.81 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	195.21 m³·mol⁻¹	ChemAxon
Polarizability	78.83 Å³	ChemAxon
Number of Rings	7	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,5s)-5-[(1s,4s,6s,7r,9r,10e,12s,17r,20r,29s,32s)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷.0¹⁷,²³]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one (NP0143699)

MOL for NP0143699 ((3r,5s)-5-[(1s,4s,6s,7r,9r,10e,12s,17r,20r,29s,32s)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷.0¹⁷,²³]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one)

3D MOL for NP0143699 ((3r,5s)-5-[(1s,4s,6s,7r,9r,10e,12s,17r,20r,29s,32s)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷.0¹⁷,²³]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one)

3D SDF for NP0143699 ((3r,5s)-5-[(1s,4s,6s,7r,9r,10e,12s,17r,20r,29s,32s)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷.0¹⁷,²³]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one)

3D-SDF for NP0143699 ((3r,5s)-5-[(1s,4s,6s,7r,9r,10e,12s,17r,20r,29s,32s)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷.0¹⁷,²³]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one)

PDB for NP0143699 ((3r,5s)-5-[(1s,4s,6s,7r,9r,10e,12s,17r,20r,29s,32s)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷.0¹⁷,²³]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one)

3D PDB for NP0143699 ((3r,5s)-5-[(1s,4s,6s,7r,9r,10e,12s,17r,20r,29s,32s)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷.0¹⁷,²³]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one)

SMILES for NP0143699 ((3r,5s)-5-[(1s,4s,6s,7r,9r,10e,12s,17r,20r,29s,32s)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷.0¹⁷,²³]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one)

INCHI for NP0143699 ((3r,5s)-5-[(1s,4s,6s,7r,9r,10e,12s,17r,20r,29s,32s)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷.0¹⁷,²³]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one)

Structure for NP0143699 ((3r,5s)-5-[(1s,4s,6s,7r,9r,10e,12s,17r,20r,29s,32s)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷.0¹⁷,²³]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one)

3D Structure for NP0143699 ((3r,5s)-5-[(1s,4s,6s,7r,9r,10e,12s,17r,20r,29s,32s)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷.0¹⁷,²³]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one)