NP-MRD: Showing NP-Card for Carbamidocyclophane A (NP0006912)

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Record Information

Version

2.0

Created at

2020-12-09 03:49:44 UTC

Updated at

2021-07-15 16:56:08 UTC

NP-MRD ID

NP0006912

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Carbamidocyclophane A

Provided By

NPAtlas

Description

Carbamidocyclophane A is found in Nostoc and Nostoc sp.. Based on a literature review very few articles have been published on {[(2R,3S,13R,14S)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]Hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119073D          

106108  0  0  0  0            999 V2000
    0.6341   -6.1030    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -4.7763    0.8127 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8732   -3.7234    0.3179 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1138   -3.5165    1.1175 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6039   -2.1088    0.8218 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9877   -1.8295    1.3095 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5990   -0.6315    0.5766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9347   -0.4070    1.2659 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6743    0.7559    0.6505 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9794    0.5585   -0.7991 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7025    1.7645   -1.3613 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2286    2.0540   -0.5190 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1119    1.4740   -3.0871 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6758    0.5680    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198    1.2581    1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921    1.2152    3.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    2.3679    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    2.8064    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    2.1030   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    1.0089   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939    0.5108   -2.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    4.0020   -0.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6597    5.2310    0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    6.1448   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    7.3872   -0.8985 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    5.8895   -1.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007    4.0243    0.8929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5916    5.3884    1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365    3.5387    0.1345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7058    3.4119    1.0380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7765    2.5110    0.5139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2087    1.4981   -0.4289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0952    0.2779   -0.6734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9317    0.4397   -1.9266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8714    1.5771   -1.9418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9368    1.6267   -0.9009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9250    0.5039   -0.9076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1119    0.7659    0.4093 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2325   -1.1036   -0.6906 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801   -1.0534   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614   -2.0000    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6454   -1.9742    1.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -3.2380    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -3.6129   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752   -2.6645   -1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677   -1.4222   -1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -0.7538   -2.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088   -4.9245   -0.2133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9975   -6.0660    0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -7.2500   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022   -8.2848   -0.2100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976   -7.4344   -1.5672 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274   -6.1308    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -6.3884   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -6.9429    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394   -4.4982    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -2.7606    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955   -4.0401   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992   -3.7031    2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418   -4.2051    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -1.9861   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670   -1.4028    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138   -2.7109    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241   -1.5390    2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9490   -1.0899   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474   -0.2299    2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5908   -1.2819    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    1.6672    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6280    0.9356    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6796   -0.3003   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    0.3640   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0850    2.6838   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    0.7548    3.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    2.7648    2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366    2.2425   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    0.8983   -2.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    4.0976   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    8.2571   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    7.4383   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664    3.3241    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542    5.8779    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043    5.2900    2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852    6.0788    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    4.2442   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    2.5684   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    4.3995    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    2.9969    2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564    1.9294    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529    3.1710    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521    1.8977   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258    1.0687    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8573    0.5132    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1785    0.6039   -2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3967   -0.5196   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3884    2.5702   -2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4500    1.4672   -2.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5457    2.5606   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4799    1.6834    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5372    0.4919   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7085   -2.7280    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922   -3.7763    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023   -2.6631   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501   -1.1091   -3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413   -5.2980   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355   -8.1602   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -9.1613    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  7  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
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 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
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  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
 34 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
 37 39  1  0  0  0  0
 33 40  1  0  0  0  0
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 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
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 44 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 48  2  1  0  0  0  0
 20 14  1  0  0  0  0
 46 40  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
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 45102  1  0  0  0  0
 47103  1  0  0  0  0
 48104  1  6  0  0  0
 51105  1  0  0  0  0
 51106  1  0  0  0  0
M  END

     RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
    0.6341   -6.1030    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -4.7763    0.8127 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8732   -3.7234    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -3.5165    1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039   -2.1088    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877   -1.8295    1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5990   -0.6315    0.5766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9347   -0.4070    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.7559    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9794    0.5585   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7025    1.7645   -1.3613 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2286    2.0540   -0.5190 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1119    1.4740   -3.0871 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.2198    1.2581    1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921    1.2152    3.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    2.3679    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    2.8064    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    2.1030   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    1.0089   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939    0.5108   -2.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    4.0020   -0.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6597    5.2310    0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    6.1448   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    7.3872   -0.8985 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    5.8895   -1.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007    4.0243    0.8929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5916    5.3884    1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365    3.5387    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    3.4119    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765    2.5110    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    1.4981   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    0.2779   -0.6734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9317    0.4397   -1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8714    1.5771   -1.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9368    1.6267   -0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119073D          

106108  0  0  0  0            999 V2000
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 51106  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006912

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C([H])C(O[H])=C1[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])(Cl)Cl)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])C1=C([H])C(O[H])=C(C(O[H])=C1[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])(Cl)Cl)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H54Cl4N2O8/c1-21-9-3-5-11-23(13-7-15-31(39)40)34-29(47)19-26(20-30(34)48)36(52-38(44)50)22(2)10-4-6-12-24(14-8-16-32(41)42)33-27(45)17-25(18-28(33)46)35(21)51-37(43)49/h17-24,31-32,35-36,45-48H,3-16H2,1-2H3,(H2,43,49)(H2,44,50)/t21-,22-,23-,24+,35+,36+/m0/s1

> <INCHI_KEY>
KQQDTKLGLAIGOF-TXPPAELQSA-N

> <FORMULA>
C38H54Cl4N2O8

> <MOLECULAR_WEIGHT>
808.66

> <EXACT_MASS>
806.2634275

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
85.85451970750871

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,8S,13R,14S,19R)-13-(carbamoyloxy)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl carbamate

> <ALOGPS_LOGP>
6.52

> <JCHEM_LOGP>
10.744908274666667

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.872050312859415

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.307109513185228

> <JCHEM_PKA_STRONGEST_BASIC>
-5.428424871876996

> <JCHEM_POLAR_SURFACE_AREA>
185.56

> <JCHEM_REFRACTIVITY>
207.23220000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,8S,13R,14S,19R)-13-(carbamoyloxy)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  8  9  1  0
  9 10  1  0
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 11 12  1  0
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  7 14  1  0
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 22 23  1  0
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 24 26  2  0
 22 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 33 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 44 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 48  2  1  0
 20 14  1  0
 46 40  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  1
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  0
  6 64  1  0
  7 65  1  6
  8 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  6
 16 73  1  0
 17 74  1  0
 19 75  1  0
 21 76  1  0
 22 77  1  6
 25 78  1  0
 25 79  1  0
 27 80  1  1
 28 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  1
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  6
 42100  1  0
 43101  1  0
 45102  1  0
 47103  1  0
 48104  1  6
 51105  1  0
 51106  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       0.634  -6.103   0.849  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.058  -4.776   0.813  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.873  -3.723   0.318  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.114  -3.517   1.117  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.604  -2.109   0.822  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.988  -1.829   1.310  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.599  -0.632   0.577  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.935  -0.407   1.266  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.674   0.756   0.651  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.979   0.559  -0.799  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.702   1.765  -1.361  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       9.229   2.054  -0.519  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0       8.112   1.474  -3.087  0.00  0.00          Cl+0
HETATM   14  C   UNK     0       3.676   0.568   0.482  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.220   1.258   1.568  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.392   1.215   3.012  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.312   2.368   1.342  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.854   2.806   0.142  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.323   2.103  -0.938  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.214   1.009  -0.758  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.494   0.511  -2.086  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.901   4.002  -0.013  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.660   5.231   0.088  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.636   6.145  -0.914  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.351   7.387  -0.899  0.00  0.00           N+0
HETATM   26  O   UNK     0       0.930   5.890  -1.950  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.301   4.024   0.893  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.592   5.388   1.446  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.537   3.539   0.135  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.706   3.412   1.038  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.777   2.511   0.514  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.209   1.498  -0.429  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.095   0.278  -0.673  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.932   0.440  -1.927  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.871   1.577  -1.942  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.937   1.627  -0.901  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.925   0.504  -0.908  0.00  0.00           C+0
HETATM   38 Cl   UNK     0      -9.112   0.766   0.409  0.00  0.00          Cl+0
HETATM   39 Cl   UNK     0      -7.232  -1.104  -0.691  0.00  0.00          Cl+0
HETATM   40  C   UNK     0      -3.380  -1.053  -0.565  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.661  -2.000   0.409  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.645  -1.974   1.471  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.951  -3.238   0.497  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.945  -3.613  -0.351  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.675  -2.664  -1.313  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.368  -1.422  -1.422  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.763  -0.754  -2.557  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.209  -4.925  -0.213  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.998  -6.066   0.030  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.011  -7.250  -0.598  0.00  0.00           C+0
HETATM   51  N   UNK     0      -2.902  -8.285  -0.210  0.00  0.00           N+0
HETATM   52  O   UNK     0      -1.198  -7.434  -1.567  0.00  0.00           O+0
HETATM   53  H   UNK     0       1.427  -6.131   1.630  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.113  -6.388  -0.102  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.089  -6.943   1.073  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.439  -4.498   1.795  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.309  -2.761   0.151  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.196  -4.040  -0.717  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.999  -3.703   2.191  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.942  -4.205   0.776  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.557  -1.986  -0.289  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.867  -1.403   1.257  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.614  -2.711   1.236  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.924  -1.539   2.390  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.949  -1.090  -0.359  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.747  -0.230   2.330  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.591  -1.282   1.190  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.054   1.667   0.788  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.628   0.936   1.185  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.680  -0.300  -0.958  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.122   0.364  -1.434  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.085   2.684  -1.325  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.025   0.755   3.557  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.135   2.765   2.395  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.137   2.243  -2.052  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.111   0.898  -2.880  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.411   4.098  -0.979  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.786   8.257  -0.886  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.376   7.438  -0.898  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.166   3.324   1.722  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.454   5.878   0.951  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.804   5.290   2.528  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.285   6.079   1.356  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.669   4.244  -0.719  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.286   2.568  -0.320  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.187   4.399   1.270  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.304   2.997   2.013  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.256   1.929   1.355  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.553   3.171   0.040  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.852   1.898  -1.386  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.326   1.069   0.106  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.857   0.513   0.103  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.178   0.604  -2.785  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.397  -0.520  -2.219  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.388   2.570  -2.071  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.450   1.467  -2.933  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.546   2.561  -1.092  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.480   1.683   0.113  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.537   0.492  -1.855  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.708  -2.728   2.076  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.392  -3.776   1.405  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.902  -2.663  -2.139  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.050  -1.109  -3.097  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.641  -5.298  -1.089  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.936  -8.160  -0.428  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.633  -9.161   0.273  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3   48   56                                             
CONECT    3    2    4   57   58                                             
CONECT    4    3    5   59   60                                             
CONECT    5    4    6   61   62                                             
CONECT    6    5    7   63   64                                             
CONECT    7    6    8   14   65                                             
CONECT    8    7    9   66   67                                             
CONECT    9    8   10   68   69                                             
CONECT   10    9   11   70   71                                             
CONECT   11   10   12   13   72                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    7   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   73                                                       
CONECT   17   15   18   74                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20   75                                                  
CONECT   20   19   21   14                                                  
CONECT   21   20   76                                                       
CONECT   22   18   23   27   77                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   78   79                                                  
CONECT   26   24                                                            
CONECT   27   22   28   29   80                                             
CONECT   28   27   81   82   83                                             
CONECT   29   27   30   84   85                                             
CONECT   30   29   31   86   87                                             
CONECT   31   30   32   88   89                                             
CONECT   32   31   33   90   91                                             
CONECT   33   32   34   40   92                                             
CONECT   34   33   35   93   94                                             
CONECT   35   34   36   95   96                                             
CONECT   36   35   37   97   98                                             
CONECT   37   36   38   39   99                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   33   41   46                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41  100                                                       
CONECT   43   41   44  101                                                  
CONECT   44   43   45   48                                                  
CONECT   45   44   46  102                                                  
CONECT   46   45   47   40                                                  
CONECT   47   46  103                                                       
CONECT   48   44   49    2  104                                             
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50  105  106                                                  
CONECT   52   50                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   16                                                            
CONECT   74   17                                                            
CONECT   75   19                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   25                                                            
CONECT   79   25                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   31                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   34                                                            
CONECT   94   34                                                            
CONECT   95   35                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   42                                                            
CONECT  101   43                                                            
CONECT  102   45                                                            
CONECT  103   47                                                            
CONECT  104   48                                                            
CONECT  105   51                                                            
CONECT  106   51                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  216    0
END

RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
    0.6341   -6.1030    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -4.7763    0.8127 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8732   -3.7234    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -3.5165    1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039   -2.1088    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877   -1.8295    1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5990   -0.6315    0.5766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9347   -0.4070    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.7559    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9794    0.5585   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7025    1.7645   -1.3613 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2286    2.0540   -0.5190 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1119    1.4740   -3.0871 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6758    0.5680    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198    1.2581    1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921    1.2152    3.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    2.3679    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    2.8064    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    2.1030   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    1.0089   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939    0.5108   -2.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    4.0020   -0.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6597    5.2310    0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    6.1448   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    7.3872   -0.8985 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    5.8895   -1.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007    4.0243    0.8929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5916    5.3884    1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365    3.5387    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    3.4119    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765    2.5110    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    1.4981   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    0.2779   -0.6734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9317    0.4397   -1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8714    1.5771   -1.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9368    1.6267   -0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9250    0.5039   -0.9076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1119    0.7659    0.4093 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2325   -1.1036   -0.6906 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801   -1.0534   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614   -2.0000    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6454   -1.9742    1.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -3.2380    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -3.6129   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752   -2.6645   -1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677   -1.4222   -1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -0.7538   -2.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088   -4.9245   -0.2133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9975   -6.0660    0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -7.2500   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022   -8.2848   -0.2100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976   -7.4344   -1.5672 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4542    5.8779    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043    5.2900    2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852    6.0788    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    4.2442   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    2.5684   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    4.3995    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    2.9969    2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564    1.9294    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529    3.1710    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521    1.8977   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258    1.0687    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8573    0.5132    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1785    0.6039   -2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3967   -0.5196   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3884    2.5702   -2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5457    2.5606   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4799    1.6834    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5372    0.4919   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7085   -2.7280    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922   -3.7763    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023   -2.6631   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9355   -8.1602   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -9.1613    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
{[(2R,3S,13R,14S)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2,]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidate	Generator

Chemical Formula

C₃₈H₅₄Cl₄N₂O₈

Average Mass

808.6600 Da

Monoisotopic Mass

806.26343 Da

IUPAC Name

(2R,3S,8S,13R,14S,19R)-13-(carbamoyloxy)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl carbamate

Traditional Name

(2R,3S,8S,13R,14S,19R)-13-(carbamoyloxy)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl carbamate

CAS Registry Number

Not Available

SMILES

C[C@H]1CCCCC(CCCC(Cl)Cl)C2=C(O)C=C(C=C2O)[C@H](OC(N)=O)[C@@H](C)CCCCC(CCCC(Cl)Cl)C2=C(O)C=C(C=C2O)[C@@H]1OC(N)=O

InChI Identifier

InChI=1S/C38H54Cl4N2O8/c1-21-9-3-5-11-23(13-7-15-31(39)40)34-29(47)19-26(20-30(34)48)36(52-38(44)50)22(2)10-4-6-12-24(14-8-16-32(41)42)33-27(45)17-25(18-28(33)46)35(21)51-37(43)49/h17-24,31-32,35-36,45-48H,3-16H2,1-2H3,(H2,43,49)(H2,44,50)/t21-,22-,23?,24?,35+,36+/m0/s1

InChI Key

KQQDTKLGLAIGOF-TXPPAELQSA-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
Nostoc	NPAtlas	17311455
Nostoc sp.	Bacteria	KNApSAcK

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	6.52	ALOGPS
logP	10.74	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	185.56 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	207.23 m³·mol⁻¹	ChemAxon
Polarizability	85.85 Å³	ChemAxon
Number of Rings	3	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

NPA009092

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17343539

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16215902

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Carbamidocyclophane A (NP0006912)

MOL for NP0006912 (Carbamidocyclophane A)

3D MOL for NP0006912 (Carbamidocyclophane A)

3D SDF for NP0006912 (Carbamidocyclophane A)

3D-SDF for NP0006912 (Carbamidocyclophane A)

PDB for NP0006912 (Carbamidocyclophane A)

3D PDB for NP0006912 (Carbamidocyclophane A)

SMILES for NP0006912 (Carbamidocyclophane A)

INCHI for NP0006912 (Carbamidocyclophane A)

Structure for NP0006912 (Carbamidocyclophane A)

3D Structure for NP0006912 (Carbamidocyclophane A)