Np mrd loader

Showing NP-Card for Lagunamide A (NP0009500)

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Record Information
Version2.0
Created at2020-12-09 06:52:14 UTC
Updated at2021-07-15 17:03:26 UTC
NP-MRD IDNP0009500
Secondary Accession NumbersNone
Natural Product Identification
Common NameLagunamide A
Provided ByNPAtlasNPAtlas Logo
Description Lagunamide A is found in Lyngbya majuscula.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0009500 (Lagunamide A)


  Mrv1652307012120323D          

131132  0  0  0  0            999 V2000
    7.8409   -1.6051    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4597   -0.9848    0.1980 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4625   -2.0697    0.4107 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8001   -3.1712   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -1.6730    0.1274 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5375   -0.6346    0.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    0.7034    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    1.3078    1.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577    1.5825   -0.2487 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4200    0.8871   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562    2.8519   -0.2601 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2621    2.7996    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    4.0921   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652    4.8138   -1.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    4.7199   -0.3460 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6733    4.5726    1.0784 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3682    5.2149    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    5.1690    2.0148 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9319    6.6418    1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    4.3150   -1.3392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    3.5184   -1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863    2.3501   -1.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864    3.7289   -0.7251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3568    3.1743   -1.6721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    3.1967   -3.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122    2.6287   -1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    2.4250   -2.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3569   -1.1772    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0009500 (Lagunamide A)

     RDKit          3D

131132  0  0  0  0  0  0  0  0999 V2000
    7.8409   -1.6051    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4597   -0.9848    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -2.0697    0.4107 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8001   -3.1712   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -1.6730    0.1274 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5375   -0.6346    0.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    0.7034    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    1.3078    1.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0847    4.3150   -1.3392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    3.5184   -1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0009500 (Lagunamide A)


  Mrv1652307012120323D          

131132  0  0  0  0            999 V2000
    7.8409   -1.6051    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4597   -0.9848    0.1980 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4625   -2.0697    0.4107 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8001   -3.1712   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -1.6730    0.1274 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5375   -0.6346    0.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    0.7034    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    1.3078    1.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577    1.5825   -0.2487 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4200    0.8871   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562    2.8519   -0.2601 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2621    2.7996    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    4.0921   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652    4.8138   -1.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    4.7199   -0.3460 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6733    4.5726    1.0784 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3682    5.2149    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    5.1690    2.0148 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9319    6.6418    1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    4.3150   -1.3392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    3.5184   -1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863    2.3501   -1.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864    3.7289   -0.7251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3568    3.1743   -1.6721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    3.1967   -3.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122    2.6287   -1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    2.4250   -2.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746    2.3109    0.0876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3971    1.8877    0.3201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4316    2.8341   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1266    2.7566   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1056    3.6852   -1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4004    4.7260   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7035    4.8069    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7358    3.8909    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415    1.4361    0.7882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    1.7287    2.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667    0.3924    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    0.5110    0.5222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -0.7587   -0.5348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1950   -0.5170   -1.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6334   -1.6333    0.1317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322   -3.0680    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502   -3.6659    0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -3.7486   -0.0092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2131   -5.1370    0.5492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5886   -5.0790    2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953   -6.1237   -0.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9113   -7.4575    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -3.6666   -1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -4.5639   -2.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -4.9215   -3.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -5.1512   -1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919   -6.6521   -1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794   -4.5121   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -3.0546   -0.8992 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7450   -2.6998    0.4713 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3641   -1.4275    0.8838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -2.9225    0.5311 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6524   -3.3908    1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3569   -1.1772    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7828   -2.6990    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4362   -1.4820   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3357   -0.2518    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735   -0.5720   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073   -2.4957    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363   -3.2291   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7617   -2.9766   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072   -4.1722   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246   -1.6217   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0710    1.6913   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476    0.1691   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589    0.5750   -1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    1.7269   -2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8701    3.4941   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892    3.2150    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    1.8178    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    5.8417   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004    3.4925    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    5.8224    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033    5.9143    2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787    4.4856    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    5.1008    3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497    4.5938    2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752    7.2089    2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445    7.1071    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    6.8473    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743    4.7403   -2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920    4.7873   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085    3.1820    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307    3.5642   -3.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692    3.9147   -3.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447    2.2003   -3.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369    3.3495    0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5481    0.9722   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5470    1.4986    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979    1.9678   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6544    3.6159   -2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1695    5.4533   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9676    5.6464    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2320    4.0213    1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629    1.5676    2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722    2.7674    2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5971    1.0748    2.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   -1.4341   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    0.1908   -2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2827   -0.3009   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067   -1.4960   -2.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126   -1.1711    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -3.1587    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -5.5544    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -5.8728    2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -4.1148    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720   -5.0397    2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1827   -5.9238   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866   -6.3395   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494   -7.7499    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142   -7.3734    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -8.2541    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196   -7.0632   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516   -6.9029   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -7.0566   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -5.1032   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -2.6041   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -2.6401   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761   -3.4306    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346   -1.4035    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -3.7254   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -2.5499    2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522   -3.8744    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300   -4.1744    1.8568 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
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  3  5  1  0  0  0  0
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 60130  1  0  0  0  0
 60131  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009500

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])\C([H])=C(/C(=O)O[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H71N5O10/c1-14-26(4)37-43(56)49(12)32(10)45(58)59-38(27(5)15-2)30(8)35(51)23-22-29(7)44(57)60-39(28(6)16-3)40(53)46-31(9)41(54)50(13)34(24-33-20-18-17-19-21-33)42(55)48(11)25-36(52)47-37/h17-22,26-28,30-32,34-35,37-39,51H,14-16,23-25H2,1-13H3,(H,46,53)(H,47,52)/b29-22-/t26-,27+,28+,30+,31+,32+,34-,35+,37+,38+,39-/m1/s1

> <INCHI_KEY>
VOJKUGWTQYFABB-WQDGQDNMSA-N

> <FORMULA>
C45H71N5O10

> <MOLECULAR_WEIGHT>
842.088

> <EXACT_MASS>
841.520093506

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
92.93473275562786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,12R,15S,18R,21Z,24S,25S,26S)-12-benzyl-6-[(2R)-butan-2-yl]-18,26-bis[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
4.811179265333336

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.680010311394135

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.103583379323776

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8791874760750398

> <JCHEM_POLAR_SURFACE_AREA>
191.95999999999998

> <JCHEM_REFRACTIVITY>
227.46220000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,12R,15S,18R,21Z,24S,25S,26S)-12-benzyl-6-[(2R)-butan-2-yl]-18,26-bis[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0009500 (Lagunamide A)

     RDKit          3D

131132  0  0  0  0  0  0  0  0999 V2000
    7.8409   -1.6051    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4597   -0.9848    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -2.0697    0.4107 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8001   -3.1712   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -1.6730    0.1274 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5375   -0.6346    0.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    0.7034    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    1.3078    1.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577    1.5825   -0.2487 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4200    0.8871   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562    2.8519   -0.2601 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2621    2.7996    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    4.0921   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0009500 (Lagunamide A)

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       7.841  -1.605   0.444  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.460  -0.985   0.198  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.463  -2.070   0.411  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.800  -3.171  -0.606  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.027  -1.673   0.127  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.538  -0.635   0.885  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.646   0.703   0.837  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.221   1.308   1.810  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.158   1.583  -0.249  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.420   0.887  -1.588  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.856   2.852  -0.260  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.262   2.800   0.186  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.379   4.092  -0.649  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.165   4.814  -1.367  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.052   4.720  -0.346  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.673   4.573   1.078  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.368   5.215   1.478  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.732   5.169   2.015  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.932   6.642   1.757  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.085   4.315  -1.339  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.043   3.518  -1.285  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.086   2.350  -1.833  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.386   3.729  -0.725  0.00  0.00           C+0
HETATM   24  N   UNK     0      -2.357   3.174  -1.672  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.997   3.197  -3.071  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.612   2.629  -1.291  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.427   2.425  -2.221  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.975   2.311   0.088  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.397   1.888   0.320  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.432   2.834  -0.031  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.127   2.757  -1.203  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.106   3.685  -1.550  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.400   4.726  -0.695  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.704   4.807   0.487  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.736   3.891   0.831  0.00  0.00           C+0
HETATM   36  N   UNK     0      -3.042   1.436   0.788  0.00  0.00           N+0
HETATM   37  C   UNK     0      -2.936   1.729   2.243  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.267   0.392   0.251  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.006   0.511   0.522  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.674  -0.759  -0.535  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.195  -0.517  -1.907  0.00  0.00           C+0
HETATM   42  N   UNK     0      -3.633  -1.633   0.132  0.00  0.00           N+0
HETATM   43  C   UNK     0      -3.532  -3.068   0.089  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.650  -3.666   0.143  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.225  -3.749  -0.009  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.213  -5.137   0.549  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.589  -5.079   2.015  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.095  -6.124  -0.132  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.911  -7.457   0.609  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.786  -3.667  -1.339  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.990  -4.564  -2.005  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.408  -4.922  -3.172  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.245  -5.151  -1.565  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.392  -6.652  -1.702  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.279  -4.512  -1.056  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.221  -3.055  -0.899  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.745  -2.700   0.471  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.364  -1.428   0.884  0.00  0.00           O+0
HETATM   59  C   UNK     0       3.214  -2.922   0.531  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.652  -3.391   1.908  0.00  0.00           C+0
HETATM   61  H   UNK     0       8.357  -1.177   1.307  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.783  -2.699   0.617  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.436  -1.482  -0.506  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.336  -0.252   1.028  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.373  -0.572  -0.805  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.607  -2.496   1.415  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.036  -3.229  -1.417  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.762  -2.977  -1.124  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.807  -4.172  -0.107  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.925  -1.622  -0.954  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.071   1.691  -0.073  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.648   0.169  -1.858  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.459   0.575  -1.683  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.305   1.727  -2.341  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.870   3.494  -0.469  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.389   3.215   1.202  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.702   1.818   0.041  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.163   5.842  -0.499  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.600   3.493   1.406  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.010   5.822   0.640  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.503   5.914   2.348  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.379   4.486   1.827  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.264   5.101   3.040  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.650   4.594   2.057  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.075   7.209   2.721  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.045   7.107   1.277  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.870   6.847   1.176  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.374   4.740  -2.315  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.692   4.787  -0.614  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.508   3.182   0.217  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.831   3.564  -3.711  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.169   3.915  -3.241  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.645   2.200  -3.386  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.937   3.349   0.597  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.548   0.972  -0.334  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.547   1.499   1.355  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.998   1.968  -1.949  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.654   3.616  -2.489  0.00  0.00           H+0
HETATM   99  H   UNK     0      -9.169   5.453  -0.970  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.968   5.646   1.137  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.232   4.021   1.776  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.863   1.568   2.557  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.172   2.767   2.466  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.597   1.075   2.827  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.774  -1.434  -0.674  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.589   0.191  -2.507  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.283  -0.301  -1.943  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.107  -1.496  -2.467  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.413  -1.171   0.651  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.503  -3.159   0.602  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.187  -5.554   0.527  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.072  -5.873   2.594  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.144  -4.115   2.401  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.672  -5.040   2.169  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.183  -5.924  -0.053  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.787  -6.340  -1.182  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.849  -7.750   0.478  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.114  -7.373   1.676  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.516  -8.254   0.115  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.220  -7.063  -0.689  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.452  -6.903  -1.950  0.00  0.00           H+0
HETATM  122  H   UNK     0      -0.250  -7.057  -2.486  0.00  0.00           H+0
HETATM  123  H   UNK     0       2.154  -5.103  -0.762  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.267  -2.604  -1.136  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.989  -2.640  -1.620  0.00  0.00           H+0
HETATM  126  H   UNK     0       1.276  -3.431   1.195  0.00  0.00           H+0
HETATM  127  H   UNK     0       1.535  -1.403   1.876  0.00  0.00           H+0
HETATM  128  H   UNK     0       3.503  -3.725  -0.173  0.00  0.00           H+0
HETATM  129  H   UNK     0       3.926  -2.550   2.571  0.00  0.00           H+0
HETATM  130  H   UNK     0       2.752  -3.874   2.374  0.00  0.00           H+0
HETATM  131  H   UNK     0       4.430  -4.174   1.857  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3   64   65                                             
CONECT    3    2    4    5   66                                             
CONECT    4    3   67   68   69                                             
CONECT    5    3    6   59   70                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   71                                             
CONECT   10    9   72   73   74                                             
CONECT   11    9   12   13                                                  
CONECT   12   11   75   76   77                                             
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20   78                                             
CONECT   16   15   17   18   79                                             
CONECT   17   16   80   81   82                                             
CONECT   18   16   19   83   84                                             
CONECT   19   18   85   86   87                                             
CONECT   20   15   21   88                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   89   90                                             
CONECT   24   23   25   26                                                  
CONECT   25   24   91   92   93                                             
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   36   94                                             
CONECT   29   28   30   95   96                                             
CONECT   30   29   31   35                                                  
CONECT   31   30   32   97                                                  
CONECT   32   31   33   98                                                  
CONECT   33   32   34   99                                                  
CONECT   34   33   35  100                                                  
CONECT   35   34   30  101                                                  
CONECT   36   28   37   38                                                  
CONECT   37   36  102  103  104                                             
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42  105                                             
CONECT   41   40  106  107  108                                             
CONECT   42   40   43  109                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50  110                                             
CONECT   46   45   47   48  111                                             
CONECT   47   46  112  113  114                                             
CONECT   48   46   49  115  116                                             
CONECT   49   48  117  118  119                                             
CONECT   50   45   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53  120  121  122                                             
CONECT   55   53   56  123                                                  
CONECT   56   55   57  124  125                                             
CONECT   57   56   58   59  126                                             
CONECT   58   57  127                                                       
CONECT   59   57   60    5  128                                             
CONECT   60   59  129  130  131                                             
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    2                                                            
CONECT   65    2                                                            
CONECT   66    3                                                            
CONECT   67    4                                                            
CONECT   68    4                                                            
CONECT   69    4                                                            
CONECT   70    5                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   10                                                            
CONECT   74   10                                                            
CONECT   75   12                                                            
CONECT   76   12                                                            
CONECT   77   12                                                            
CONECT   78   15                                                            
CONECT   79   16                                                            
CONECT   80   17                                                            
CONECT   81   17                                                            
CONECT   82   17                                                            
CONECT   83   18                                                            
CONECT   84   18                                                            
CONECT   85   19                                                            
CONECT   86   19                                                            
CONECT   87   19                                                            
CONECT   88   20                                                            
CONECT   89   23                                                            
CONECT   90   23                                                            
CONECT   91   25                                                            
CONECT   92   25                                                            
CONECT   93   25                                                            
CONECT   94   28                                                            
CONECT   95   29                                                            
CONECT   96   29                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   34                                                            
CONECT  101   35                                                            
CONECT  102   37                                                            
CONECT  103   37                                                            
CONECT  104   37                                                            
CONECT  105   40                                                            
CONECT  106   41                                                            
CONECT  107   41                                                            
CONECT  108   41                                                            
CONECT  109   42                                                            
CONECT  110   45                                                            
CONECT  111   46                                                            
CONECT  112   47                                                            
CONECT  113   47                                                            
CONECT  114   47                                                            
CONECT  115   48                                                            
CONECT  116   48                                                            
CONECT  117   49                                                            
CONECT  118   49                                                            
CONECT  119   49                                                            
CONECT  120   54                                                            
CONECT  121   54                                                            
CONECT  122   54                                                            
CONECT  123   55                                                            
CONECT  124   56                                                            
CONECT  125   56                                                            
CONECT  126   57                                                            
CONECT  127   58                                                            
CONECT  128   59                                                            
CONECT  129   60                                                            
CONECT  130   60                                                            
CONECT  131   60                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  264    0
END
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3D PDB for NP0009500 (Lagunamide A)

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SMILES for NP0009500 (Lagunamide A)
[H]O[C@@]1([H])C([H])([H])\C([H])=C(/C(=O)O[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0009500 (Lagunamide A)
InChI=1S/C45H71N5O10/c1-14-26(4)37-43(56)49(12)32(10)45(58)59-38(27(5)15-2)30(8)35(51)23-22-29(7)44(57)60-39(28(6)16-3)40(53)46-31(9)41(54)50(13)34(24-33-20-18-17-19-21-33)42(55)48(11)25-36(52)47-37/h17-22,26-28,30-32,34-35,37-39,51H,14-16,23-25H2,1-13H3,(H,46,53)(H,47,52)/b29-22-/t26-,27+,28+,30+,31+,32+,34-,35+,37+,38+,39-/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC45H71N5O10
Average Mass842.0880 Da
Monoisotopic Mass841.52009 Da
IUPAC Name(3S,6S,12R,15S,18R,21Z,24S,25S,26S)-12-benzyl-6-[(2R)-butan-2-yl]-18,26-bis[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone
Traditional Name(3S,6S,12R,15S,18R,21Z,24S,25S,26S)-12-benzyl-6-[(2R)-butan-2-yl]-18,26-bis[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone
CAS Registry NumberNot Available
SMILES
CC[C@@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C)NC(=O)[C@H](OC(=O)\C(C)=C/C[C@H](O)[C@H](C)[C@@H](OC(=O)[C@H](C)N(C)C1=O)[C@@H](C)CC)[C@@H](C)CC
InChI Identifier
InChI=1S/C45H71N5O10/c1-14-26(4)37-43(56)49(12)32(10)45(58)59-38(27(5)15-2)30(8)35(51)23-22-29(7)44(57)60-39(28(6)16-3)40(53)46-31(9)41(54)50(13)34(24-33-20-18-17-19-21-33)42(55)48(11)25-36(52)47-37/h17-22,26-28,30-32,34-35,37-39,51H,14-16,23-25H2,1-13H3,(H,46,53)(H,47,52)/b29-22-/t26-,27+,28+,30+,31+,32+,34-,35+,37+,38+,39-/m1/s1
InChI KeyVOJKUGWTQYFABB-WQDGQDNMSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lyngbya majusculaNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.89ALOGPS
logP4.81ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)12.1ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area191.96 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity227.46 m³·mol⁻¹ChemAxon
Polarizability92.93 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References