NP-MRD: Showing NP-Card for Leupyrrin C (NP0004890)

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Record Information

Version

2.0

Created at

2020-12-09 02:17:34 UTC

Updated at

2021-07-15 16:50:27 UTC

NP-MRD ID

NP0004890

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Leupyrrin C

Provided By

NPAtlas

Description

(7Z,17S)-12-(hydroxymethyl)-22-{[(3Z,4Z)-4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1²,⁵.0⁹,¹³]Pentacosa-1(23),2,4,7-tetraene-11,15,18-trione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Leupyrrin C is found in Sorangium and Sorangium cellulosum. Based on a literature review very few articles have been published on (7Z,17S)-12-(hydroxymethyl)-22-{[(3Z,4Z)-4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1²,⁵.0⁹,¹³]Pentacosa-1(23),2,4,7-tetraene-11,15,18-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117593D          

108112  0  0  0  0            999 V2000
   -5.0569   -2.7901   -1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468   -1.5481   -2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -1.6436   -3.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -0.4871   -4.2180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0754   -0.1945   -3.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -0.3816   -4.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -0.0343   -3.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    0.3557   -2.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    0.2486   -2.5855 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    0.7948   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537    0.2065   -1.3469 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696    0.5133    0.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5841    0.9574    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391    0.1551   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851    0.4386   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049    1.1967    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110    1.8630    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0975    1.3826    0.3020 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2801    2.8854    0.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7447    3.2207   -0.1016 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2719    2.5847   -1.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4803   -0.3529   -1.5266 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4342   -1.1493   -1.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772   -1.2273   -0.9214 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9201   -2.1731    0.1640 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9038   -3.6134   -0.3002 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3658   -4.4789    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -3.8478   -1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    1.6346    0.3937 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2520    1.2718    1.4702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8983    2.0331    1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117    1.9320    1.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192    2.9500    2.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    0.6113    2.1227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8505    0.2063    3.5250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6312    1.0039    4.4795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5110    0.2696    5.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1181    1.0228    4.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665    0.5492    1.2718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4575   -0.8085    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803   -1.7905    1.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5854   -0.9671    0.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9156   -0.0103   -0.7391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3536   -0.2230   -2.0840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4290    0.0548   -2.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4496    0.7021   -2.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2225    1.5325   -2.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3904    0.2009   -0.9218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2209   -1.0193   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9392    1.2258    0.0603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3462    2.4662   -0.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    1.9125   -0.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372   -3.6648   -2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9964   -2.8528   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -2.9484   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693   -2.6412   -3.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538    0.4003   -4.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -0.8143   -5.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275   -0.7364   -5.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -0.0653   -4.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922    0.4745   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -0.3988    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    1.9454    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    1.9675    2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1526    1.2506    2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    2.9169    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    1.0516    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677    0.8132   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8953    3.3994    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7257    3.2487   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2889    2.9131    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8967    4.3065   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6727    2.6387   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7371    0.3195   -2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -0.9419   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041   -1.4967   -1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784   -2.1031    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121   -1.9245    0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016   -3.9400   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187   -5.5412    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920   -4.4262    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064   -4.0914    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4053   -3.6239   -2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8245   -3.3135   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052   -4.9266   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    2.5080    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    1.3942    2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092    0.1803    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324   -0.1697    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167   -0.0007    3.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3049   -0.8338    3.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274    2.0155    4.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8514    0.9232    6.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560    0.0003    6.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841   -0.6272    5.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6949    0.8537    5.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4652    1.9381    3.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3643    0.1623    3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189    1.2765    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868    0.9192    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5437    0.9742   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080    0.5989   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9381   -1.6179    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9868   -1.6690   -1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2867   -0.7180   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7167    0.8581    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0428    1.2761   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2320    2.9211    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 12 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  2  0  0  0  0
 32 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
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
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 29 52  1  0  0  0  0
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  9  5  1  0  0  0  0
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 50107  1  0  0  0  0
 51108  1  0  0  0  0
M  END

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
   -5.0569   -2.7901   -1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468   -1.5481   -2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -1.6436   -3.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -0.4871   -4.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   -0.1945   -3.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -0.3816   -4.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -0.0343   -3.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    0.3557   -2.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    0.2486   -2.5855 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    0.7948   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537    0.2065   -1.3469 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696    0.5133    0.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5841    0.9574    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391    0.1551   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851    0.4386   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049    1.1967    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110    1.8630    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0975    1.3826    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801    2.8854    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7447    3.2207   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2719    2.5847   -1.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4803   -0.3529   -1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4342   -1.1493   -1.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772   -1.2273   -0.9214 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9201   -2.1731    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038   -3.6134   -0.3002 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3658   -4.4789    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -3.8478   -1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117593D          

108112  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0004890

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])C([H])([H])C(=C1\C(=C(/[H])[C@]2([H])N=C3O[C@@]2([H])C([H])([H])OC(=O)[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)O[C@@]2([H])[C@]([H])(OC(=O)[C@]2(C([H])([H])[H])C([H])([H])O[H])\C(=C([H])/C([H])([H])C2=C([H])C([H])=C3N2[H])C([H])([H])[H])\[C@@]([H])(OC\1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H56N2O10/c1-22(2)15-26-17-34(45)51-36-35(52-39(47)40(36,7)21-44)25(6)10-11-27-12-13-30(41-27)37-42-31(33(50-37)20-49-38(26)46)18-28-29(24(5)9-8-14-43)19-48-32(28)16-23(3)4/h10,12-13,18,22-23,26,31-33,35-36,41,43-44H,8-9,11,14-17,19-21H2,1-7H3/b25-10-,28-18-,29-24+/t26-,31-,32-,33-,35+,36-,40+/m0/s1

> <INCHI_KEY>
XLXHKRNRAZZHCX-WAFYIPGRSA-N

> <FORMULA>
C40H56N2O10

> <MOLECULAR_WEIGHT>
724.892

> <EXACT_MASS>
724.393496011

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
80.80278361838126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z,9R,12R,13R,17S,21R,22S)-12-(hydroxymethyl)-22-{[(2S,3Z,4Z)-4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1^{2,5}.0^{9,13}]pentacosa-1(23),2,4,7-tetraene-11,15,18-trione

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.824895787000002

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.841272339481474

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.819947800748114

> <JCHEM_PKA_STRONGEST_BASIC>
2.5978463728669863

> <JCHEM_POLAR_SURFACE_AREA>
165.96999999999997

> <JCHEM_REFRACTIVITY>
195.5706000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7Z,9R,12R,13R,17S,21R,22S)-12-(hydroxymethyl)-22-{[(2S,3Z,4Z)-4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1^{2,5}.0^{9,13}]pentacosa-1(23),2,4,7-tetraene-11,15,18-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
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   -3.8514    0.9232    6.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560    0.0003    6.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841   -0.6272    5.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6949    0.8537    5.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4652    1.9381    3.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3643    0.1623    3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189    1.2765    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868    0.9192    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5437    0.9742   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080    0.5989   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9381   -1.6179    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9868   -1.6690   -1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2867   -0.7180   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7167    0.8581    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0428    1.2761   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2320    2.9211    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 12 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 34 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  6
 48 50  1  0
 50 51  1  0
 29 52  1  0
 44  2  1  0
  9  5  1  0
 52 10  1  0
 24 14  1  0
 48 43  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  6 59  1  0
  7 60  1  0
  9 61  1  0
 12 62  1  1
 13 63  1  0
 17 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 24 76  1  6
 25 77  1  0
 25 78  1  0
 26 79  1  6
 27 80  1  0
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  1
 30 87  1  0
 30 88  1  0
 34 89  1  6
 35 90  1  0
 35 91  1  0
 36 92  1  1
 37 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 38 97  1  0
 38 98  1  0
 39 99  1  0
 39100  1  0
 43101  1  1
 44102  1  6
 49103  1  0
 49104  1  0
 49105  1  0
 50106  1  0
 50107  1  0
 51108  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      -5.057  -2.790  -1.616  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.847  -1.548  -2.404  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.112  -1.644  -3.533  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.503  -0.487  -4.218  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.075  -0.195  -3.777  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.994  -0.382  -4.661  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.125  -0.034  -3.963  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.312   0.356  -2.670  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.643   0.249  -2.586  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.691   0.795  -1.664  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.854   0.207  -1.347  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.170   0.513   0.027  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.584   0.957   0.067  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.539   0.155  -0.339  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.985   0.439  -0.361  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.605   1.197   0.490  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.911   1.863   1.593  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.098   1.383   0.302  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.280   2.885   0.101  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.745   3.221  -0.102  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.272   2.585  -1.203  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.480  -0.353  -1.527  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.434  -1.149  -1.916  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.477  -1.227  -0.921  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.920  -2.173   0.164  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.904  -3.613  -0.300  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.366  -4.479   0.864  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.865  -3.848  -1.437  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.238   1.635   0.394  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.252   1.272   1.470  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.898   2.033   1.289  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.112   1.932   1.889  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.719   2.950   2.245  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.718   0.611   2.123  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.850   0.206   3.525  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.631   1.004   4.479  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.511   0.270   5.843  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.118   1.023   4.226  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.966   0.549   1.272  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.457  -0.809   1.020  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.880  -1.791   1.497  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.585  -0.967   0.235  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.916  -0.010  -0.739  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.354  -0.223  -2.084  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.429   0.055  -2.998  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.450   0.702  -2.319  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.223   1.533  -2.860  0.00  0.00           O+0
HETATM   48  C   UNK     0      -7.390   0.201  -0.922  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.221  -1.019  -0.819  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.939   1.226   0.060  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.346   2.466  -0.071  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.633   1.913  -0.841  0.00  0.00           O+0
HETATM   53  H   UNK     0      -5.037  -3.665  -2.331  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.996  -2.853  -1.084  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.157  -2.948  -0.976  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.969  -2.641  -3.941  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.154   0.400  -4.261  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.506  -0.814  -5.317  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.028  -0.736  -5.709  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.158  -0.065  -4.352  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.292   0.475  -1.702  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.997  -0.399   0.637  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.780   1.945   0.415  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.715   1.968   2.404  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.153   1.251   2.121  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.629   2.917   1.418  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.566   1.052   1.250  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.468   0.813  -0.555  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.895   3.399   0.993  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.726   3.249  -0.771  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.289   2.913   0.820  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.897   4.306  -0.215  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.673   2.639  -1.979  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.737   0.320  -2.370  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.380  -0.942  -1.260  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.504  -1.497  -1.319  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.178  -2.103   0.993  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.912  -1.925   0.540  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.902  -3.940  -0.630  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.119  -5.541   0.713  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.492  -4.426   0.890  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.006  -4.091   1.834  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.405  -3.624  -2.436  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.824  -3.313  -1.312  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.105  -4.927  -1.462  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.823   2.508   0.746  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.706   1.394   2.478  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.009   0.180   1.381  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.032  -0.170   1.616  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.817  -0.001   3.944  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.305  -0.834   3.526  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.227   2.015   4.693  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.851   0.923   6.651  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.456   0.000   6.022  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.184  -0.627   5.798  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.695   0.854   5.168  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.465   1.938   3.707  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.364   0.162   3.578  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.719   1.276   1.594  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.587   0.919   0.253  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.544   0.974  -0.315  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.608   0.599  -2.302  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.938  -1.618   0.068  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.987  -1.669  -1.712  0.00  0.00           H+0
HETATM  105  H   UNK     0      -9.287  -0.718  -0.811  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.717   0.858   1.095  0.00  0.00           H+0
HETATM  107  H   UNK     0      -9.043   1.276  -0.005  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.232   2.921   0.806  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3   44                                                  
CONECT    3    2    4   56                                                  
CONECT    4    3    5   57   58                                             
CONECT    5    4    6    9                                                  
CONECT    6    5    7   59                                                  
CONECT    7    6    8   60                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    5   61                                                  
CONECT   10    8   11   52                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   29   62                                             
CONECT   13   12   14   63                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   64   65   66                                             
CONECT   18   16   19   67   68                                             
CONECT   19   18   20   69   70                                             
CONECT   20   19   21   71   72                                             
CONECT   21   20   73                                                       
CONECT   22   15   23   74   75                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   14   76                                             
CONECT   25   24   26   77   78                                             
CONECT   26   25   27   28   79                                             
CONECT   27   26   80   81   82                                             
CONECT   28   26   83   84   85                                             
CONECT   29   12   30   52   86                                             
CONECT   30   29   31   87   88                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39   89                                             
CONECT   35   34   36   90   91                                             
CONECT   36   35   37   38   92                                             
CONECT   37   36   93   94   95                                             
CONECT   38   36   96   97   98                                             
CONECT   39   34   40   99  100                                             
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   48  101                                             
CONECT   44   43   45    2  102                                             
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50   43                                             
CONECT   49   48  103  104  105                                             
CONECT   50   48   51  106  107                                             
CONECT   51   50  108                                                       
CONECT   52   29   10                                                       
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    9                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   22                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   27                                                            
CONECT   83   28                                                            
CONECT   84   28                                                            
CONECT   85   28                                                            
CONECT   86   29                                                            
CONECT   87   30                                                            
CONECT   88   30                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   37                                                            
CONECT   95   37                                                            
CONECT   96   38                                                            
CONECT   97   38                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   39                                                            
CONECT  101   43                                                            
CONECT  102   44                                                            
CONECT  103   49                                                            
CONECT  104   49                                                            
CONECT  105   49                                                            
CONECT  106   50                                                            
CONECT  107   50                                                            
CONECT  108   51                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  224    0
END

RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
   -5.0569   -2.7901   -1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468   -1.5481   -2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -1.6436   -3.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -0.4871   -4.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   -0.1945   -3.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -0.3816   -4.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -0.0343   -3.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    0.3557   -2.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    0.2486   -2.5855 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    0.7948   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537    0.2065   -1.3469 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696    0.5133    0.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5841    0.9574    0.0672 C   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

Not Available

Chemical Formula

C₄₀H₅₆N₂O₁₀

Average Mass

724.8920 Da

Monoisotopic Mass

724.39350 Da

IUPAC Name

(7Z,9R,12R,13R,17S,21R,22S)-12-(hydroxymethyl)-22-{[(2S,3Z,4Z)-4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1^{2,5}.0^{9,13}]pentacosa-1(23),2,4,7-tetraene-11,15,18-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC1OC\C(=C(\C)CCCO)\C\1=C\C1N=C2OC1COC(=O)[C@@H](CC(C)C)CC(=O)OC1C(OC(=O)C1(C)CO)\C(C)=C/CC1=CC=C2N1

InChI Identifier

InChI=1S/C40H56N2O10/c1-22(2)15-26-17-34(45)51-36-35(52-39(47)40(36,7)21-44)25(6)10-11-27-12-13-30(41-27)37-42-31(33(50-37)20-49-38(26)46)18-28-29(24(5)9-8-14-43)19-48-32(28)16-23(3)4/h10,12-13,18,22-23,26,31-33,35-36,41,43-44H,8-9,11,14-17,19-21H2,1-7H3/b25-10-,28-18-,29-24+/t26-,31?,32?,33?,35?,36?,40?/m0/s1

InChI Key

XLXHKRNRAZZHCX-WAFYIPGRSA-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
Sorangium	NPAtlas	14510597
Sorangium cellulosum	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Tricarboxylic acid or derivatives
Gamma butyrolactone
Heteroaromatic compound
Oxazoline
Oxolane
Pyrrole
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Alcohol
Organic nitrogen compound
Primary alcohol
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.36	ALOGPS
logP	4.82	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.82	ChemAxon
pKa (Strongest Basic)	2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.97 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	195.57 m³·mol⁻¹	ChemAxon
Polarizability	80.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA006074

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

42621615

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Leupyrrin C (NP0004890)

MOL for NP0004890 (Leupyrrin C)

3D MOL for NP0004890 (Leupyrrin C)

3D SDF for NP0004890 (Leupyrrin C)

3D-SDF for NP0004890 (Leupyrrin C)

PDB for NP0004890 (Leupyrrin C)

3D PDB for NP0004890 (Leupyrrin C)

SMILES for NP0004890 (Leupyrrin C)

INCHI for NP0004890 (Leupyrrin C)

Structure for NP0004890 (Leupyrrin C)

3D Structure for NP0004890 (Leupyrrin C)