NP-MRD: Showing NP-Card for Cyclohelminthol Y3 (NP0018031)

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Record Information

Version

2.0

Created at

2021-01-06 02:38:53 UTC

Updated at

2021-07-15 17:27:07 UTC

NP-MRD ID

NP0018031

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyclohelminthol Y3

Provided By

NPAtlas

Description

Cyclohelminthol Y3 is found in Helminthosporium and Helminthosporium velutinum. Based on a literature review very few articles have been published on (1S,2R,3aS,5R,7S,7aR)-2-[(2E)-but-2-enoyl]-1-{[(1S,5S,6S)-4'-chloro-3'-[(1R,2R,3S)-5-chloro-2-methyl-4,7-dioxo-6-[(1E)-prop-1-en-1-yl]spiro[2.4]Hept-5-en-1-yl]-1-hexyl-2-hydroxy-2',4,5'-trioxo-3-azaspiro[bicyclo[3.1.0]Hexane-6,1'-cyclopentane]-2,3'-dien-5-yl]carbonyl}-2-hydroxy-7-methyl-octahydro-1H-indene-5-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107383D          

101107  0  0  0  0            999 V2000
   -4.1274   -1.7883    4.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   -0.6921    3.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758   -0.9678    2.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203    0.0607    1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733    1.2740    1.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969   -0.3369    0.0218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2086   -1.6731   -0.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917   -0.0029   -0.7709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2475    0.6677   -2.0166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9023    0.1877   -3.2559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2606    0.8889   -4.4526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7575   -0.1293   -5.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7063   -1.3522   -5.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    0.1150   -6.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    1.8543   -3.9952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1605    1.1970   -3.1040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0792    0.5890   -3.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.2758   -2.1083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3994    0.5841   -0.6439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9998    0.3406   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    0.1439   -1.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510    0.2804    0.8621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5507   -0.9189    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   -2.0488    1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601   -0.3661    3.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    0.7656    3.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    1.2941    4.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277    1.2656    1.6918 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4523    2.7396    1.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8785    3.4399    1.5584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7486    4.9462    1.4727 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0138    5.4100    0.2633 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0294    6.9305    0.2956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4124    7.4467    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    0.5102    0.7860 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8673    1.0848   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    2.0023   -1.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409    0.3559   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.6481   -1.9444 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3048   -0.5300    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -1.4284    0.5114 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8443   -2.2489   -0.6915 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3149   -2.4840   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569   -2.8756    0.5354 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0874   -3.6771    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -3.4548    0.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314   -5.0831    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444   -6.5329    0.1881 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7492   -5.0930    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051   -6.3282    1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6829   -6.2992    2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6129   -7.3478    2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616   -3.7178    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136   -3.3070    2.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -0.4801    1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -1.1772    2.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242   -2.7905    4.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -1.6141    5.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1944   -1.7910    5.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0260    0.3297    4.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362   -2.0224    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -2.1494   -0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921   -0.9201   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2329    0.7318   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2528    1.7754   -1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9855    0.3774   -3.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219   -0.9124   -3.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0627    1.4539   -4.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335   -0.4017   -7.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526    2.7440   -3.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    2.2108   -4.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    2.0425   -2.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    1.1010   -3.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -0.4932   -3.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    0.8523   -5.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -0.7907   -2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697    1.6096   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -0.7811    3.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040    3.0937    2.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    3.1107    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    3.0561    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880    3.2566    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    5.4089    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299    5.2918    2.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    5.0409    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599    5.0900   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691    7.3409    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    7.3411   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    8.3852   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794    7.7109    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527    6.6535   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.0669    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -2.2452   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8475   -1.5963   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6235   -3.3209   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4729   -2.6892   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688   -7.2990    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0757   -5.2627    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411   -8.3429    2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7827   -7.3510    3.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6247   -7.1254    1.9549 H   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  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  6  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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 44 45  1  6  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
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 49 53  1  0  0  0  0
 53 54  2  0  0  0  0
 40 55  1  0  0  0  0
 55 56  2  0  0  0  0
 19  6  1  0  0  0  0
 28 22  1  0  0  0  0
 55 35  1  0  0  0  0
 18  9  1  0  0  0  0
 35 22  1  0  0  0  0
 44 41  1  0  0  0  0
 53 44  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  2 60  1  0  0  0  0
  3 61  1  0  0  0  0
  7 62  1  0  0  0  0
  8 63  1  0  0  0  0
  8 64  1  0  0  0  0
  9 65  1  1  0  0  0
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 52 99  1  0  0  0  0
 52100  1  0  0  0  0
 52101  1  0  0  0  0
M  END

     RDKit          3D

101107  0  0  0  0  0  0  0  0999 V2000
   -4.1274   -1.7883    4.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   -0.6921    3.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758   -0.9678    2.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203    0.0607    1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733    1.2740    1.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969   -0.3369    0.0218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2086   -1.6731   -0.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917   -0.0029   -0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475    0.6677   -2.0166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9023    0.1877   -3.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606    0.8889   -4.4526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7575   -0.1293   -5.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7063   -1.3522   -5.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    0.1150   -6.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0792    0.5890   -3.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9998    0.3406   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    0.1439   -1.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510    0.2804    0.8621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5507   -0.9189    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   -2.0488    1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2716    0.7656    3.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    1.2941    4.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4523    2.7396    1.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785    3.4399    1.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486    4.9462    1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138    5.4100    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    6.9305    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    7.4467    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    0.5102    0.7860 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8673    1.0848   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    2.0023   -1.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409    0.3559   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.6481   -1.9444 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107383D          

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M  END
> <DATABASE_ID>
NP0018031

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])[C@](O[H])(C(=O)C(\[H])=C(/[H])C([H])([H])[H])[C@@]([H])(C(=O)[C@]34C(=O)N([H])C(=O)[C@@]3(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]43C(=O)C(Cl)=C(C3=O)[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@]33C(=O)C(Cl)=C(\C([H])=C(/[H])C([H])([H])[H])C3=O)[C@]2([H])[C@@]([H])(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H45Cl2NO11/c1-6-9-10-11-14-39-36(54)45-37(55)42(39,32(49)27-24-18(4)15-20(35(52)53)16-21(24)17-38(27,56)23(46)13-8-3)41(39)31(48)25(29(44)34(41)51)26-19(5)40(26)30(47)22(12-7-2)28(43)33(40)50/h7-8,12-13,18-21,24,26-27,56H,6,9-11,14-17H2,1-5H3,(H,52,53)(H,45,54,55)/b12-7+,13-8+/t18-,19+,20+,21-,24+,26-,27+,38-,39-,40-,41-,42-/m0/s1

> <INCHI_KEY>
FTGIVFUQJMQYFE-INWVDRSPSA-N

> <FORMULA>
C42H45Cl2NO11

> <MOLECULAR_WEIGHT>
810.72

> <EXACT_MASS>
809.2369667

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
82.7190862942629

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3aS,5R,7S,7aR)-2-[(2E)-but-2-enoyl]-1-{[(1S,5R,6S)-4'-chloro-3'-[(1R,2R,3S)-5-chloro-2-methyl-4,7-dioxo-6-[(1E)-prop-1-en-1-yl]spiro[2.4]hept-5-en-1-yl]-1-hexyl-2,2',4,5'-tetraoxo-3-azaspiro[bicyclo[3.1.0]hexane-6,1'-cyclopentan]-3'-en-5-yl]carbonyl}-2-hydroxy-7-methyl-octahydro-1H-indene-5-carboxylic acid

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
6.888477530000001

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.838771701508806

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9017468779999245

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8290127836958243

> <JCHEM_POLAR_SURFACE_AREA>
206.11999999999995

> <JCHEM_REFRACTIVITY>
205.9726

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3aS,5R,7S,7aR)-2-[(2E)-but-2-enoyl]-1-{[(1S,5R,6S)-4'-chloro-3'-[(1R,2R,3S)-5-chloro-2-methyl-4,7-dioxo-6-[(1E)-prop-1-en-1-yl]spiro[2.4]hept-5-en-1-yl]-1-hexyl-2,2',4,5'-tetraoxo-3-azaspiro[bicyclo[3.1.0]hexane-6,1'-cyclopentan]-3'-en-5-yl]carbonyl}-2-hydroxy-7-methyl-octahydroindene-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101107  0  0  0  0  0  0  0  0999 V2000
   -4.1274   -1.7883    4.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
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 52 99  1  0
 52100  1  0
 52101  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.127  -1.788   4.749  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.973  -0.692   3.737  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.776  -0.968   2.456  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.620   0.061   1.445  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.673   1.274   1.765  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.397  -0.337   0.022  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.209  -1.673  -0.176  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.692  -0.003  -0.771  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.247   0.668  -2.017  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.902   0.188  -3.256  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.261   0.889  -4.453  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.757  -0.129  -5.413  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.706  -1.352  -5.019  0.00  0.00           O+0
HETATM   14  O   UNK     0      -3.335   0.115  -6.700  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.211   1.854  -3.995  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.160   1.197  -3.104  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.079   0.589  -3.977  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.751   0.276  -2.108  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.399   0.584  -0.644  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.000   0.341  -0.387  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.291   0.144  -1.392  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.251   0.280   0.862  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.551  -0.919   1.753  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.725  -2.049   1.339  0.00  0.00           O+0
HETATM   25  N   UNK     0      -0.560  -0.366   3.088  0.00  0.00           N+0
HETATM   26  C   UNK     0       0.272   0.766   3.107  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.866   1.294   4.058  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.328   1.266   1.692  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.452   2.740   1.608  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.879   3.440   1.558  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.749   4.946   1.473  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.014   5.410   0.263  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.029   6.931   0.296  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.412   7.447   0.247  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.224   0.510   0.786  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.867   1.085  -0.384  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.534   2.002  -1.151  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.141   0.356  -0.591  0.00  0.00           C+0
HETATM   39 Cl   UNK     0       4.260   0.648  -1.944  0.00  0.00          Cl+0
HETATM   40  C   UNK     0       3.305  -0.530   0.370  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.431  -1.428   0.511  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.844  -2.249  -0.692  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.315  -2.484  -0.972  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.257  -2.876   0.535  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.087  -3.677   0.404  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.857  -3.455   0.174  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.531  -5.083   0.598  0.00  0.00           C+0
HETATM   48 Cl   UNK     0       2.644  -6.533   0.188  0.00  0.00          Cl+0
HETATM   49  C   UNK     0       4.749  -5.093   1.149  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.505  -6.328   1.484  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.683  -6.299   2.006  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.613  -7.348   2.419  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.162  -3.718   1.354  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.114  -3.307   2.093  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.166  -0.480   1.279  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.003  -1.177   2.326  0.00  0.00           O+0
HETATM   57  H   UNK     0      -3.924  -2.791   4.322  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.529  -1.614   5.662  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.194  -1.791   5.110  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.026   0.330   4.066  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.736  -2.022   2.211  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.993  -2.149  -0.501  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.292  -0.920  -0.938  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.233   0.732  -0.145  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.253   1.775  -1.927  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.986   0.377  -3.205  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.722  -0.912  -3.348  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.063   1.454  -4.955  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.534  -0.402  -7.051  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.653   2.744  -3.545  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.665   2.211  -4.900  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.686   2.042  -2.546  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.109   1.101  -3.821  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.083  -0.493  -3.845  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.329   0.852  -5.060  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.611  -0.791  -2.261  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.770   1.610  -0.400  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.107  -0.781   3.857  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.904   3.094   2.593  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.186   3.111   0.865  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.564   3.056   0.807  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.388   3.257   2.558  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.768   5.409   1.381  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.230   5.292   2.383  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.076   5.041   0.308  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.460   5.090  -0.674  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.469   7.341   1.225  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.615   7.341  -0.552  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.446   8.385  -0.362  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.779   7.711   1.260  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.053   6.654  -0.181  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.333  -1.067   1.100  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.203  -2.245  -1.595  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.848  -1.596  -0.575  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.624  -3.321  -0.305  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.473  -2.689  -2.032  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.069  -7.299   1.299  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.076  -5.263   2.185  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.341  -8.343   2.004  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.783  -7.351   3.521  0.00  0.00           H+0
HETATM  101  H   UNK     0       8.625  -7.125   1.955  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3   60                                                  
CONECT    3    2    4   61                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   19                                             
CONECT    7    6   62                                                       
CONECT    8    6    9   63   64                                             
CONECT    9    8   10   18   65                                             
CONECT   10    9   11   66   67                                             
CONECT   11   10   12   15   68                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   69                                                       
CONECT   15   11   16   70   71                                             
CONECT   16   15   17   18   72                                             
CONECT   17   16   73   74   75                                             
CONECT   18   16   19    9   76                                             
CONECT   19   18   20    6   77                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28   35                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   78                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   35   22                                             
CONECT   29   28   30   79   80                                             
CONECT   30   29   31   81   82                                             
CONECT   31   30   32   83   84                                             
CONECT   32   31   33   85   86                                             
CONECT   33   32   34   87   88                                             
CONECT   34   33   89   90   91                                             
CONECT   35   28   36   55   22                                             
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   55                                                  
CONECT   41   40   42   44   92                                             
CONECT   42   41   43   44   93                                             
CONECT   43   42   94   95   96                                             
CONECT   44   42   45   41   53                                             
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   53                                                  
CONECT   50   49   51   97                                                  
CONECT   51   50   52   98                                                  
CONECT   52   51   99  100  101                                             
CONECT   53   49   54   44                                                  
CONECT   54   53                                                            
CONECT   55   40   56   35                                                  
CONECT   56   55                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    7                                                            
CONECT   63    8                                                            
CONECT   64    8                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   17                                                            
CONECT   74   17                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   19                                                            
CONECT   78   25                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   34                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   43                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   50                                                            
CONECT   98   51                                                            
CONECT   99   52                                                            
CONECT  100   52                                                            
CONECT  101   52                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  214    0
END

RDKit          3D

101107  0  0  0  0  0  0  0  0999 V2000
   -4.1274   -1.7883    4.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   -0.6921    3.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758   -0.9678    2.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203    0.0607    1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733    1.2740    1.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969   -0.3369    0.0218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2086   -1.6731   -0.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917   -0.0029   -0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475    0.6677   -2.0166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9023    0.1877   -3.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606    0.8889   -4.4526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7575   -0.1293   -5.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7063   -1.3522   -5.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    0.1150   -6.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    1.8543   -3.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605    1.1970   -3.1040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0792    0.5890   -3.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.2758   -2.1083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3994    0.5841   -0.6439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9998    0.3406   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    0.1439   -1.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510    0.2804    0.8621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5507   -0.9189    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   -2.0488    1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601   -0.3661    3.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    0.7656    3.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    1.2941    4.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277    1.2656    1.6918 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4523    2.7396    1.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785    3.4399    1.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486    4.9462    1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138    5.4100    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    6.9305    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    7.4467    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    0.5102    0.7860 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8673    1.0848   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    2.0023   -1.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409    0.3559   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.6481   -1.9444 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3048   -0.5300    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -1.4284    0.5114 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8443   -2.2489   -0.6915 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3149   -2.4840   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569   -2.8756    0.5354 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0874   -3.6771    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -3.4548    0.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314   -5.0831    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444   -6.5329    0.1881 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7492   -5.0930    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051   -6.3282    1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6829   -6.2992    2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6129   -7.3478    2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616   -3.7178    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136   -3.3070    2.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -0.4801    1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -1.1772    2.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242   -2.7905    4.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -1.6141    5.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1944   -1.7910    5.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1861    3.1107    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2032   -2.2452   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7827   -7.3510    3.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6247   -7.1254    1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,2R,3AS,5R,7S,7ar)-2-[(2E)-but-2-enoyl]-1-{[(1S,5S,6S)-4'-chloro-3'-[(1R,2R,3S)-5-chloro-2-methyl-4,7-dioxo-6-[(1E)-prop-1-en-1-yl]spiro[2.4]hept-5-en-1-yl]-1-hexyl-2-hydroxy-2',4,5'-trioxo-3-azaspiro[bicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3'-dien-5-yl]carbonyl}-2-hydroxy-7-methyl-octahydro-1H-indene-5-carboxylate	Generator

Chemical Formula

C₄₂H₄₅Cl₂NO₁₁

Average Mass

810.7200 Da

Monoisotopic Mass

809.23697 Da

IUPAC Name

(1S,2R,3aS,5R,7S,7aR)-2-[(2E)-but-2-enoyl]-1-{[(1S,5R,6S)-4'-chloro-3'-[(1R,2R,3S)-5-chloro-2-methyl-4,7-dioxo-6-[(1E)-prop-1-en-1-yl]spiro[2.4]hept-5-en-1-yl]-1-hexyl-2,2',4,5'-tetraoxo-3-azaspiro[bicyclo[3.1.0]hexane-6,1'-cyclopentan]-3'-en-5-yl]carbonyl}-2-hydroxy-7-methyl-octahydro-1H-indene-5-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCC[C@@]12C(=O)NC(=O)[C@]1(C(=O)[C@H]1[C@H]3[C@H](C[C@]1(O)C(=O)\C=C\C)C[C@@H](C[C@@H]3C)C(O)=O)[C@@]21C(=O)C(Cl)=C([C@@H]2[C@@H](C)[C@]22C(=O)C(Cl)=C(\C=C\C)C2=O)C1=O

InChI Identifier

InChI=1S/C42H45Cl2NO11/c1-6-9-10-11-14-39-36(54)45-37(55)42(39,32(49)27-24-18(4)15-20(35(52)53)16-21(24)17-38(27,56)23(46)13-8-3)41(39)31(48)25(29(44)34(41)51)26-19(5)40(26)30(47)22(12-7-2)28(43)33(40)50/h7-8,12-13,18-21,24,26-27,56H,6,9-11,14-17H2,1-5H3,(H,52,53)(H,45,54,55)/b12-7+,13-8+/t18-,19+,20+,21-,24+,26-,27+,38-,39-,40-,41-,42-/m0/s1

InChI Key

FTGIVFUQJMQYFE-INWVDRSPSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Helminthosporium	NPAtlas	29719958
Helminthosporium velutinum	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	4.23	ALOGPS
logP	6.89	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	3.9	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	206.12 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	205.97 m³·mol⁻¹	ChemAxon
Polarizability	82.72 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	Yes	ChemAxon

External Links

NPAtlas ID

NPA024295

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439496

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591445

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cyclohelminthol Y3 (NP0018031)

MOL for NP0018031 (Cyclohelminthol Y3)

3D MOL for NP0018031 (Cyclohelminthol Y3)

3D SDF for NP0018031 (Cyclohelminthol Y3)

3D-SDF for NP0018031 (Cyclohelminthol Y3)

PDB for NP0018031 (Cyclohelminthol Y3)

3D PDB for NP0018031 (Cyclohelminthol Y3)

SMILES for NP0018031 (Cyclohelminthol Y3)

INCHI for NP0018031 (Cyclohelminthol Y3)

Structure for NP0018031 (Cyclohelminthol Y3)

3D Structure for NP0018031 (Cyclohelminthol Y3)