NP-MRD: Showing NP-Card for Vatiamide C (NP0019721)

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Record Information

Version

2.0

Created at

2021-01-06 05:15:10 UTC

Updated at

2021-07-15 17:31:44 UTC

NP-MRD ID

NP0019721

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vatiamide C

Provided By

NPAtlas

Description

Vatiamide C is found in Moorea. Based on a literature review very few articles have been published on Vatiamide C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107493D          

 86 87  0  0  0  0            999 V2000
   12.3258    1.2585   -1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8222    1.3906   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1990    1.5656    0.6468 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7055    1.2233    0.5911 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5023   -0.1881    0.1688 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0161   -0.5560    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6265   -1.4765    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400   -2.1019    1.1251 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 86 87  0  0  0  0  0  0  0  0999 V2000
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   -5.6888   -1.0765   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1412   -1.8953    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8161   -1.9360   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7524   -0.1789    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9896    1.1903    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0999    0.6272    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4440    3.9990    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5404    4.1141    3.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2501    2.5250    3.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9841    3.6231    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295   -3.2500    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0796   -3.4303   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195   -3.7506   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177   -4.3492   -4.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -4.3165   -3.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122   -5.0834   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925   -1.8705   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    0.3108   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609   -0.4595   -2.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614   -1.1419   -3.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 24 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 21  1  0
 34 26  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  7 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  1
 12 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 22 66  1  0
 24 67  1  6
 25 68  1  0
 25 69  1  0
 26 70  1  1
 27 71  1  0
 27 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 35 77  1  0
 35 78  1  0
 36 79  1  1
 38 80  1  0
 38 81  1  0
 38 82  1  0
 39 83  1  1
 40 84  1  0
 40 85  1  0
 40 86  1  0
M  END


  Mrv1652307042107493D          

 86 87  0  0  0  0            999 V2000
   12.3258    1.2585   -1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8222    1.3906   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1990    1.5656    0.6468 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7055    1.2233    0.5911 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5023   -0.1881    0.1688 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0161   -0.5560    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6265   -1.4765    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400   -2.1019    1.1251 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1869    0.1851   -0.8151 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7228    0.2736   -0.5702 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4593    1.0297    0.6947 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0554    2.4472    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    1.2002    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    0.6456    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    0.8555    0.2659 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0354   -0.4875    0.4656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4394   -0.2698    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329    0.9328    0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -1.3731    0.9236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969   -1.3246    1.1454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5259   -0.7727    0.0140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1453    0.5301   -0.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594   -0.7157    0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7359   -1.3891   -0.4142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1113   -1.3338    0.1494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7276   -0.0022    0.3164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0516    0.9746    1.2000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7384    2.2744    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5972    3.1332    2.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7685    3.4964    2.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4760    2.6473    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6754    1.8174   -0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3768    2.1223   -2.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0174    0.5629   -0.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866   -2.8508   -0.4354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0419   -2.8740   -1.2854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4437   -3.0665   -2.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591   -4.2740   -3.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890   -1.5910   -1.2282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4447   -0.7047   -2.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7836    1.1553   -2.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3511    2.5772    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7091    0.8341    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2347    1.9381   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2962    1.4254    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0177   -0.8908    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8405   -0.3704   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4234   -1.9047    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918   -0.2260   -1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6263    1.2225   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584   -0.7213   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362    0.8904   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472    0.6471    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4113    3.1288    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0922    2.4653    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9829    2.7381   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013    1.7932    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448    0.0494   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    1.3300   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067    1.4512    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -1.1712   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089   -0.9850    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434   -2.3217    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461   -0.7078    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967   -2.3341    1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    1.1216    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6888   -1.0765   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1412   -1.8953    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8161   -1.9360   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7524   -0.1789    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9896    1.1903    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0999    0.6272    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4440    3.9990    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5404    4.1141    3.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2501    2.5250    3.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9841    3.6231    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295   -3.2500    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0796   -3.4303   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195   -3.7506   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177   -4.3492   -4.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -4.3165   -3.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122   -5.0834   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925   -1.8705   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    0.3108   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609   -0.4595   -2.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614   -1.1419   -3.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
  6  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
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 21  1  0  0  0  0
 34 26  1  0  0  0  0
  1 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  7 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 11 53  1  1  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 22 66  1  0  0  0  0
 24 67  1  6  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  1  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 36 79  1  1  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
 39 83  1  1  0  0  0
 40 84  1  0  0  0  0
 40 85  1  0  0  0  0
 40 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019721

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(O[C@]([H])(C([H])([H])[C@]2([H])OC(=O)C([H])=C(OC([H])([H])[H])C2([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C(\[H])Cl)\C([H])([H])C([H])([H])C([H])([H])C#C[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H46ClNO7/c1-6-7-8-12-24(20-32)15-14-22(2)11-9-10-13-29(34)33-21-31(36)23(3)28(38-5)18-27(40-31)17-26-16-25(37-4)19-30(35)39-26/h1,9,11,19-20,22-23,26-28,36H,7-8,10,12-18,21H2,2-5H3,(H,33,34)/b11-9+,24-20-/t22-,23+,26+,27+,28+,31-/m0/s1

> <INCHI_KEY>
UOAUHJWVKNXERD-XPKNVKJBSA-N

> <FORMULA>
C31H46ClNO7

> <MOLECULAR_WEIGHT>
580.16

> <EXACT_MASS>
579.2962805

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
65.17573238827003

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,6R,9Z)-9-(chloromethylidene)-N-{[(2R,3R,4R,6R)-2-hydroxy-4-methoxy-6-{[(2S)-4-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]methyl}-3-methyloxan-2-yl]methyl}-6-methyltetradec-4-en-13-ynamide

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
4.574006008333333

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.589023370196053

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.399196947994618

> <JCHEM_PKA_STRONGEST_BASIC>
-1.258323886194023

> <JCHEM_POLAR_SURFACE_AREA>
103.32000000000002

> <JCHEM_REFRACTIVITY>
157.71419999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,6R,9Z)-9-(chloromethylidene)-N-{[(2R,3R,4R,6R)-2-hydroxy-4-methoxy-6-{[(2S)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]methyl}-3-methyloxan-2-yl]methyl}-6-methyltetradec-4-en-13-ynamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 87  0  0  0  0  0  0  0  0999 V2000
   12.3258    1.2585   -1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8222    1.3906   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1990    1.5656    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    1.2233    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5023   -0.1881    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0161   -0.5560    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6265   -1.4765    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400   -2.1019    1.1251 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1869    0.1851   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228    0.2736   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    1.0297    0.6947 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0554    2.4472    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    1.2002    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    0.6456    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    0.8555    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354   -0.4875    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6969   -1.3246    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259   -0.7727    0.0140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1453    0.5301   -0.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594   -0.7157    0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7359   -1.3891   -0.4142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1113   -1.3338    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7276   -0.0022    0.3164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0516    0.9746    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7384    2.2744    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5972    3.1332    2.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7685    3.4964    2.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4760    2.6473    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6754    1.8174   -0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3768    2.1223   -2.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0174    0.5629   -0.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866   -2.8508   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419   -2.8740   -1.2854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4437   -3.0665   -2.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591   -4.2740   -3.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890   -1.5910   -1.2282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4447   -0.7047   -2.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7836    1.1553   -2.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3511    2.5772    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7091    0.8341    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2347    1.9381   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2962    1.4254    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0177   -0.8908    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8405   -0.3704   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4234   -1.9047    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918   -0.2260   -1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6263    1.2225   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584   -0.7213   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362    0.8904   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472    0.6471    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4113    3.1288    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0922    2.4653    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9829    2.7381   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013    1.7932    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448    0.0494   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    1.3300   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067    1.4512    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -1.1712   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089   -0.9850    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434   -2.3217    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461   -0.7078    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967   -2.3341    1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    1.1216    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6888   -1.0765   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1412   -1.8953    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8161   -1.9360   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7524   -0.1789    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9896    1.1903    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0999    0.6272    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4440    3.9990    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5404    4.1141    3.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2501    2.5250    3.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9841    3.6231    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295   -3.2500    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0796   -3.4303   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195   -3.7506   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177   -4.3492   -4.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -4.3165   -3.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122   -5.0834   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925   -1.8705   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    0.3108   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609   -0.4595   -2.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614   -1.1419   -3.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 24 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 21  1  0
 34 26  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  7 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  1
 12 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 22 66  1  0
 24 67  1  6
 25 68  1  0
 25 69  1  0
 26 70  1  1
 27 71  1  0
 27 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 35 77  1  0
 35 78  1  0
 36 79  1  1
 38 80  1  0
 38 81  1  0
 38 82  1  0
 39 83  1  1
 40 84  1  0
 40 85  1  0
 40 86  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      12.326   1.258  -1.742  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.822   1.391  -0.653  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.199   1.566   0.647  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.706   1.223   0.591  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.502  -0.188   0.169  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.016  -0.556   0.123  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.627  -1.476   0.949  0.00  0.00           C+0
HETATM    8 Cl   UNK     0       6.040  -2.102   1.125  0.00  0.00          Cl+0
HETATM    9  C   UNK     0       7.187   0.185  -0.815  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.723   0.274  -0.570  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.459   1.030   0.695  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.055   2.447   0.504  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.997   1.200   0.873  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.146   0.646   0.030  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.683   0.856   0.266  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.035  -0.488   0.466  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.439  -0.270   0.696  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.833   0.933   0.669  0.00  0.00           O+0
HETATM   19  N   UNK     0      -1.298  -1.373   0.924  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.697  -1.325   1.145  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.526  -0.773   0.014  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.145   0.530  -0.261  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.859  -0.716   0.386  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.736  -1.389  -0.414  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.111  -1.334   0.149  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.728  -0.002   0.316  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.052   0.975   1.200  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.738   2.274   1.167  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.597   3.133   2.244  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.768   3.496   2.959  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.476   2.647   0.159  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.675   1.817  -0.995  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.377   2.122  -2.003  0.00  0.00           O+0
HETATM   34  O   UNK     0      -8.017   0.563  -0.964  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.287  -2.851  -0.435  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.042  -2.874  -1.285  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.444  -3.067  -2.618  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.959  -4.274  -3.117  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.289  -1.591  -1.228  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.445  -0.705  -2.426  0.00  0.00           C+0
HETATM   41  H   UNK     0      12.784   1.155  -2.714  0.00  0.00           H+0
HETATM   42  H   UNK     0      11.351   2.577   1.065  0.00  0.00           H+0
HETATM   43  H   UNK     0      11.709   0.834   1.338  0.00  0.00           H+0
HETATM   44  H   UNK     0       9.235   1.938  -0.099  0.00  0.00           H+0
HETATM   45  H   UNK     0       9.296   1.425   1.592  0.00  0.00           H+0
HETATM   46  H   UNK     0      10.018  -0.891   0.840  0.00  0.00           H+0
HETATM   47  H   UNK     0       9.841  -0.370  -0.882  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.423  -1.905   1.618  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.292  -0.226  -1.871  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.626   1.222  -0.934  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.258  -0.721  -0.639  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.236   0.890  -1.395  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.947   0.647   1.592  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.411   3.129   1.093  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.092   2.465   0.840  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.983   2.738  -0.556  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.601   1.793   1.712  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.445   0.049  -0.827  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.197   1.330  -0.612  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.507   1.451   1.178  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.213  -1.171  -0.381  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.409  -0.985   1.400  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.843  -2.322   0.927  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.846  -0.708   2.086  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.097  -2.334   1.466  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.587   1.122   0.397  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.689  -1.077  -1.482  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.141  -1.895   1.132  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.816  -1.936  -0.498  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.752  -0.179   0.766  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.990   1.190   0.946  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.100   0.627   2.260  0.00  0.00           H+0
HETATM   73  H   UNK     0      -9.444   3.999   2.230  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.540   4.114   3.840  0.00  0.00           H+0
HETATM   75  H   UNK     0      -9.250   2.525   3.257  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.984   3.623   0.145  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.130  -3.250   0.582  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.080  -3.430  -0.962  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.420  -3.751  -0.944  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.318  -4.349  -4.163  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.853  -4.316  -3.150  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.412  -5.083  -2.520  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.192  -1.871  -1.191  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.853   0.311  -2.155  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.461  -0.460  -2.925  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.061  -1.142  -3.240  0.00  0.00           H+0
CONECT    1    2   41                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   42   43                                             
CONECT    4    3    5   44   45                                             
CONECT    5    4    6   46   47                                             
CONECT    6    5    7    9                                                  
CONECT    7    6    8   48                                                  
CONECT    8    7                                                            
CONECT    9    6   10   49   50                                             
CONECT   10    9   11   51   52                                             
CONECT   11   10   12   13   53                                             
CONECT   12   11   54   55   56                                             
CONECT   13   11   14   57                                                  
CONECT   14   13   15   58                                                  
CONECT   15   14   16   59   60                                             
CONECT   16   15   17   61   62                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   63                                                  
CONECT   20   19   21   64   65                                             
CONECT   21   20   22   23   39                                             
CONECT   22   21   66                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25   35   67                                             
CONECT   25   24   26   68   69                                             
CONECT   26   25   27   34   70                                             
CONECT   27   26   28   71   72                                             
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   73   74   75                                             
CONECT   31   28   32   76                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   26                                                       
CONECT   35   24   36   77   78                                             
CONECT   36   35   37   39   79                                             
CONECT   37   36   38                                                       
CONECT   38   37   80   81   82                                             
CONECT   39   36   40   21   83                                             
CONECT   40   39   84   85   86                                             
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    7                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   22                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   38                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   40                                                            
CONECT   86   40                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  174    0
END

RDKit          3D

86 87  0  0  0  0  0  0  0  0999 V2000
   12.3258    1.2585   -1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8222    1.3906   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1990    1.5656    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    1.2233    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5023   -0.1881    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0161   -0.5560    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6265   -1.4765    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400   -2.1019    1.1251 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1869    0.1851   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228    0.2736   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    1.0297    0.6947 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0554    2.4472    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    1.2002    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    0.6456    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    0.8555    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354   -0.4875    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394   -0.2698    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329    0.9328    0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -1.3731    0.9236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969   -1.3246    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259   -0.7727    0.0140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1453    0.5301   -0.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594   -0.7157    0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7359   -1.3891   -0.4142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1113   -1.3338    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7276   -0.0022    0.3164 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.6754    1.8174   -0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3768    2.1223   -2.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0174    0.5629   -0.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866   -2.8508   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419   -2.8740   -1.2854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4437   -3.0665   -2.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591   -4.2740   -3.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890   -1.5910   -1.2282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4447   -0.7047   -2.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7836    1.1553   -2.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3511    2.5772    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7091    0.8341    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2347    1.9381   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2962    1.4254    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0177   -0.8908    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4234   -1.9047    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918   -0.2260   -1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2584   -0.7213   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362    0.8904   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472    0.6471    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4113    3.1288    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0922    2.4653    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9829    2.7381   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013    1.7932    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448    0.0494   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    1.3300   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067    1.4512    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -1.1712   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089   -0.9850    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434   -2.3217    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461   -0.7078    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967   -2.3341    1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    1.1216    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6888   -1.0765   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1412   -1.8953    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8161   -1.9360   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7524   -0.1789    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9896    1.1903    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0999    0.6272    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4440    3.9990    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5404    4.1141    3.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2501    2.5250    3.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9841    3.6231    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295   -3.2500    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4195   -3.7506   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177   -4.3492   -4.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4122   -5.0834   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925   -1.8705   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    0.3108   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609   -0.4595   -2.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614   -1.1419   -3.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  1 41  1  0
  3 42  1  0
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  4 45  1  0
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  5 47  1  0
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 40 86  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(6R)-9-(Chloromethylidene)-N-({2-hydroxy-4-methoxy-6-[(4-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)methyl]-3-methyloxan-2-yl}methyl)-6-methyltetradec-4-en-13-ynimidate	Generator

Chemical Formula

C₃₁H₄₆ClNO₇

Average Mass

580.1600 Da

Monoisotopic Mass

579.29628 Da

IUPAC Name

(4E,6R,9Z)-9-(chloromethylidene)-N-{[(2R,3R,4R,6R)-2-hydroxy-4-methoxy-6-{[(2S)-4-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]methyl}-3-methyloxan-2-yl]methyl}-6-methyltetradec-4-en-13-ynamide

Traditional Name

(4E,6R,9Z)-9-(chloromethylidene)-N-{[(2R,3R,4R,6R)-2-hydroxy-4-methoxy-6-{[(2S)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]methyl}-3-methyloxan-2-yl]methyl}-6-methyltetradec-4-en-13-ynamide

CAS Registry Number

Not Available

SMILES

COC1CC(CC2CC(OC)=CC(=O)O2)OC(O)(CNC(=O)CCC=C[C@H](C)CCC(CCCC#C)=CCl)C1C

InChI Identifier

InChI=1S/C31H46ClNO7/c1-6-7-8-12-24(20-32)15-14-22(2)11-9-10-13-29(34)33-21-31(36)23(3)28(38-5)18-27(40-31)17-26-16-25(37-4)19-30(35)39-26/h1,9,11,19-20,22-23,26-28,36H,7-8,10,12-18,21H2,2-5H3,(H,33,34)/t22-,23?,26?,27?,28?,31?/m0/s1

InChI Key

UOAUHJWVKNXERD-XPKNVKJBSA-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
Moorea	NPAtlas	31071229

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	4.61	ALOGPS
logP	4.57	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.4	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.32 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	157.71 m³·mol⁻¹	ChemAxon
Polarizability	65.18 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA025672

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682151

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Vatiamide C (NP0019721)

MOL for NP0019721 (Vatiamide C)

3D MOL for NP0019721 (Vatiamide C)

3D SDF for NP0019721 (Vatiamide C)

3D-SDF for NP0019721 (Vatiamide C)

PDB for NP0019721 (Vatiamide C)

3D PDB for NP0019721 (Vatiamide C)

SMILES for NP0019721 (Vatiamide C)

INCHI for NP0019721 (Vatiamide C)

Structure for NP0019721 (Vatiamide C)

3D Structure for NP0019721 (Vatiamide C)