NP-MRD: Showing NP-Card for Barbaleucamide B (NP0003855)

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Record Information

Version

2.0

Created at

2020-12-09 01:24:48 UTC

Updated at

2021-07-15 16:47:33 UTC

NP-MRD ID

NP0003855

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Barbaleucamide B

Provided By

NPAtlas

Description

Barbaleucamide B is found in Dysidea herbacea sp.1524, Dysidea sp. and Unknown sp.. Based on a literature review very few articles have been published on (2Z)-6,6,6-trichloro-3-methoxy-N,5-dimethyl-N-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117503D          

 50 50  0  0  0  0            999 V2000
    1.9980    2.1325    2.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    0.7788    2.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    0.3699    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -0.0065    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595   -0.0112    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288    0.3645    1.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -0.4133   -0.7311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567   -0.8269   -2.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -0.4277   -0.5340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4224   -1.3237    0.5793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8223   -1.5225    0.9953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5531   -0.2859    1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -2.3199    0.0943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8480   -1.5684   -1.5016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -4.0183   -0.0283 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3750   -2.3692    0.7703 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356    0.9944   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840    1.5400   -0.9860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784    2.7829   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    3.5009    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267    2.3122    0.5071 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118    0.3902    0.8192 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5442   -0.1223   -0.4753 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2083   -1.5645   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -0.0078   -0.4275 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5799    1.6741   -0.2011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7685   -0.5992   -1.9495 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6943   -0.9694    0.9355 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    2.5577    2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    2.7380    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    2.1363    3.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -0.3243   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -1.1977   -2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -1.6250   -1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4954   -0.7922   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   -1.1241    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8811    0.4838    1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2206   -0.5775    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4592   -0.2600    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 17  1  0  0  0  0
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  3 22  1  0  0  0  0
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  4 32  1  0  0  0  0
  8 33  1  0  0  0  0
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  8 35  1  0  0  0  0
  9 36  1  6  0  0  0
 10 37  1  0  0  0  0
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 11 39  1  1  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
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 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
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 22 46  1  0  0  0  0
 23 47  1  6  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END

     RDKit          3D

 50 50  0  0  0  0  0  0  0  0999 V2000
    1.9980    2.1325    2.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    0.7788    2.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    0.3699    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -0.0065    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595   -0.0112    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288    0.3645    1.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -0.4133   -0.7311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567   -0.8269   -2.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -0.4277   -0.5340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4224   -1.3237    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223   -1.5225    0.9953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5531   -0.2859    1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -2.3199    0.0943 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.1882   -4.0183   -0.0283 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8784    2.7829   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    3.5009    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267    2.3122    0.5071 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118    0.3902    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442   -0.1223   -0.4753 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2083   -1.5645   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -0.0078   -0.4275 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5799    1.6741   -0.2011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7685   -0.5992   -1.9495 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6943   -0.9694    0.9355 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    2.5577    2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    2.7380    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    2.1363    3.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END


  Mrv1652306242117503D          

 50 50  0  0  0  0            999 V2000
    1.9980    2.1325    2.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    0.7788    2.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2595   -0.0112    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8223   -1.5225    0.9953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5531   -0.2859    1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7870   -1.7063   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -2.1997   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -1.9704   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  6  2  0  0  0  0
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  7  8  1  0  0  0  0
  7  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  1  6  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 17  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  4 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  6  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  1  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  6  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003855

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C(=O)N(C([H])([H])[H])[C@]([H])(C1=NC([H])=C([H])S1)C([H])([H])[C@@]([H])(C([H])([H])[H])C(Cl)(Cl)Cl)=C(\OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H22Cl6N2O2S/c1-10(16(18,19)20)7-12(27-4)9-14(26)25(3)13(15-24-5-6-28-15)8-11(2)17(21,22)23/h5-6,9-11,13H,7-8H2,1-4H3/b12-9-/t10-,11+,13-/m0/s1

> <INCHI_KEY>
FAZKBTFQSATIIN-XFXZXTDPSA-N

> <FORMULA>
C17H22Cl6N2O2S

> <MOLECULAR_WEIGHT>
531.14

> <EXACT_MASS>
527.9533153

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
49.62021926698307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,5S)-6,6,6-trichloro-3-methoxy-N,5-dimethyl-N-[(1S,3R)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
5.096236224666667

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.1195822383152665

> <JCHEM_POLAR_SURFACE_AREA>
42.43

> <JCHEM_REFRACTIVITY>
123.16869999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,5S)-6,6,6-trichloro-3-methoxy-N,5-dimethyl-N-[(1S,3R)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 50  0  0  0  0  0  0  0  0999 V2000
    1.9980    2.1325    2.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    0.7788    2.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    0.3699    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -0.0065    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595   -0.0112    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288    0.3645    1.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -0.4133   -0.7311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567   -0.8269   -2.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -0.4277   -0.5340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4224   -1.3237    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223   -1.5225    0.9953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5531   -0.2859    1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -2.3199    0.0943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8480   -1.5684   -1.5016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -4.0183   -0.0283 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3750   -2.3692    0.7703 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356    0.9944   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840    1.5400   -0.9860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784    2.7829   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    3.5009    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267    2.3122    0.5071 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118    0.3902    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442   -0.1223   -0.4753 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2083   -1.5645   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -0.0078   -0.4275 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5799    1.6741   -0.2011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7685   -0.5992   -1.9495 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6943   -0.9694    0.9355 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    2.5577    2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    2.7380    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    2.1363    3.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -0.3243   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -1.1977   -2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -1.6250   -1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    0.0570   -2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -0.7922   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   -1.1241    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -2.3565    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439   -2.1637    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811    0.4838    1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2206   -0.5775    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2714    0.0830    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7566    3.2669   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782    4.5657    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592   -0.2600    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147    1.4208    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.5046   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870   -1.7063   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -2.1997   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -1.9704   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 13 16  1  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  1
 25 27  1  0
 25 28  1  0
 21 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  6
 10 37  1  0
 10 38  1  0
 11 39  1  1
 12 40  1  0
 12 41  1  0
 12 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  6
 24 48  1  0
 24 49  1  0
 24 50  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       1.998   2.132   2.610  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.041   0.779   2.216  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.563   0.370   0.982  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.712  -0.007   0.050  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.260  -0.011   0.264  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.129   0.365   1.387  0.00  0.00           O+0
HETATM    7  N   UNK     0      -0.654  -0.413  -0.731  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.057  -0.827  -2.003  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.091  -0.428  -0.534  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.422  -1.324   0.579  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.822  -1.523   0.995  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.553  -0.286   1.440  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.705  -2.320   0.094  0.00  0.00           C+0
HETATM   14 Cl   UNK     0      -4.848  -1.568  -1.502  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0      -4.188  -4.018  -0.028  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0      -6.375  -2.369   0.770  0.00  0.00          Cl+0
HETATM   17  C   UNK     0      -2.536   0.994  -0.386  0.00  0.00           C+0
HETATM   18  N   UNK     0      -3.584   1.540  -0.986  0.00  0.00           N+0
HETATM   19  C   UNK     0      -3.878   2.783  -0.791  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.065   3.501   0.055  0.00  0.00           C+0
HETATM   21  S   UNK     0      -1.927   2.312   0.507  0.00  0.00           S+0
HETATM   22  C   UNK     0       4.012   0.390   0.819  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.544  -0.122  -0.475  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.208  -1.565  -0.756  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.069  -0.008  -0.428  0.00  0.00           C+0
HETATM   26 Cl   UNK     0       6.580   1.674  -0.201  0.00  0.00          Cl+0
HETATM   27 Cl   UNK     0       6.769  -0.599  -1.950  0.00  0.00          Cl+0
HETATM   28 Cl   UNK     0       6.694  -0.969   0.936  0.00  0.00          Cl+0
HETATM   29  H   UNK     0       3.030   2.558   2.639  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.294   2.738   2.021  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.651   2.136   3.674  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.048  -0.324  -0.924  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.865  -1.198  -2.645  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.674  -1.625  -1.768  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.462   0.057  -2.446  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.495  -0.792  -1.521  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.818  -1.124   1.492  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.056  -2.357   0.264  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.744  -2.164   1.944  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.881   0.484   1.843  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.221  -0.578   2.295  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.271   0.083   0.671  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.757   3.267  -1.285  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.178   4.566   0.325  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.459  -0.260   1.624  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.415   1.421   0.994  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.236   0.505  -1.347  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.787  -1.706  -1.757  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.126  -2.200  -0.687  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.490  -1.970  -0.014  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7   33   34   35                                             
CONECT    9    7   10   17   36                                             
CONECT   10    9   11   37   38                                             
CONECT   11   10   12   13   39                                             
CONECT   12   11   40   41   42                                             
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    9   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   43                                                  
CONECT   20   19   21   44                                                  
CONECT   21   20   17                                                       
CONECT   22    3   23   45   46                                             
CONECT   23   22   24   25   47                                             
CONECT   24   23   48   49   50                                             
CONECT   25   23   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    4                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   24                                                            
CONECT   50   24                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  100    0
END

RDKit          3D

50 50  0  0  0  0  0  0  0  0999 V2000
    1.9980    2.1325    2.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    0.7788    2.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    0.3699    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -0.0065    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595   -0.0112    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288    0.3645    1.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -0.4133   -0.7311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567   -0.8269   -2.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -0.4277   -0.5340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4224   -1.3237    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223   -1.5225    0.9953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5531   -0.2859    1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -2.3199    0.0943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8480   -1.5684   -1.5016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -4.0183   -0.0283 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3750   -2.3692    0.7703 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356    0.9944   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840    1.5400   -0.9860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784    2.7829   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    3.5009    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267    2.3122    0.5071 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118    0.3902    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442   -0.1223   -0.4753 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2083   -1.5645   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -0.0078   -0.4275 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5799    1.6741   -0.2011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7685   -0.5992   -1.9495 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6943   -0.9694    0.9355 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    2.5577    2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    2.7380    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    2.1363    3.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -0.3243   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -1.1977   -2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -1.6250   -1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    0.0570   -2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -0.7922   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   -1.1241    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -2.3565    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439   -2.1637    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811    0.4838    1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2206   -0.5775    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2714    0.0830    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7566    3.2669   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782    4.5657    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592   -0.2600    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147    1.4208    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.5046   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870   -1.7063   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -2.1997   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -1.9704   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 13 16  1  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  1
 25 27  1  0
 25 28  1  0
 21 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  6
 10 37  1  0
 10 38  1  0
 11 39  1  1
 12 40  1  0
 12 41  1  0
 12 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  6
 24 48  1  0
 24 49  1  0
 24 50  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₇H₂₂Cl₆N₂O₂S

Average Mass

531.1400 Da

Monoisotopic Mass

527.95332 Da

IUPAC Name

(2Z,5S)-6,6,6-trichloro-3-methoxy-N,5-dimethyl-N-[(1S,3R)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide

Traditional Name

(2Z,5S)-6,6,6-trichloro-3-methoxy-N,5-dimethyl-N-[(1S,3R)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide

CAS Registry Number

Not Available

SMILES

CO\C(CC(C)C(Cl)(Cl)Cl)=C/C(=O)N(C)C(CC(C)C(Cl)(Cl)Cl)C1=NC=CS1

InChI Identifier

InChI=1S/C17H22Cl6N2O2S/c1-10(16(18,19)20)7-12(27-4)9-14(26)25(3)13(15-24-5-6-28-15)8-11(2)17(21,22)23/h5-6,9-11,13H,7-8H2,1-4H3/b12-9-

InChI Key

FAZKBTFQSATIIN-XFXZXTDPSA-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
Dysidea herbacea sp.1524	-	KNApSAcK
Dysidea sp.	-	KNApSAcK
Unknown sp.	NPAtlas	11575943

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	5.78	ALOGPS
logP	5.1	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	2.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	42.43 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	123.17 m³·mol⁻¹	ChemAxon
Polarizability	49.62 Å³	ChemAxon
Number of Rings	1	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

NPA027342

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

101131158

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Barbaleucamide B (NP0003855)

MOL for NP0003855 (Barbaleucamide B)

3D MOL for NP0003855 (Barbaleucamide B)

3D SDF for NP0003855 (Barbaleucamide B)

3D-SDF for NP0003855 (Barbaleucamide B)

PDB for NP0003855 (Barbaleucamide B)

3D PDB for NP0003855 (Barbaleucamide B)

SMILES for NP0003855 (Barbaleucamide B)

INCHI for NP0003855 (Barbaleucamide B)

Structure for NP0003855 (Barbaleucamide B)

3D Structure for NP0003855 (Barbaleucamide B)