NP-MRD: Showing NP-Card for 15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate (NP0296972)

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Record Information

Version

2.0

Created at

2022-09-10 06:53:37 UTC

Updated at

2022-09-10 06:53:37 UTC

NP-MRD ID

NP0296972

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate

Description

15-[(4-Aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]Dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. 15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate is found in Fromia monilis. 15-[(4-Aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]Dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191513292D          

 57 61  0  0  0  0            999 V2000
   -2.2848    8.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616    7.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634    6.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885    6.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199    5.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    4.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038    5.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    6.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    5.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    4.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983    5.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    4.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792    3.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    1.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497    2.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3510    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7800    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2089    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6378    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3523    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3523    3.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0668    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7813    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7813    3.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4957    2.5011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4957    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2102    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9247    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6391    1.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2102    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9247    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6391    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3536    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0681    2.9136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226    0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    2.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    2.9136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783    3.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914    4.4481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    4.1511    0.0000 N   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  2  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 15 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 47 53  1  0  0  0  0
 47 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
  5 56  1  0  0  0  0
 55 57  1  0  0  0  0
 11 57  1  0  0  0  0
 14 57  1  0  0  0  0
M  END

     RDKit          3D

137141  0  0  0  0  0  0  0  0999 V2000
   11.7927    1.5751   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2195    0.3330   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1950   -0.7773   -0.7347 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6814   -1.9282   -1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4731   -3.2338   -1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6552   -3.9770   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6670   -3.3306    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0147   -1.9485    0.8923 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5111   -1.7432    2.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2408   -0.9941    2.4449 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3551    0.2296    3.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    1.1882    2.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.4865    1.5815 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3803    1.4106    0.4298 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9936    1.9326    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    1.4181    1.5845 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    2.9441   -0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017    3.5425    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697    2.8394   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    1.5656    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    1.0307   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    1.9392    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    2.1460    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352    0.8982    2.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041    0.0669    1.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809    0.5251    2.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4466    1.7010    1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8123    2.1007    1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0302    1.3329    1.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0603   -0.0530    2.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4562   -0.7079    2.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2989    0.0600    2.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9744   -0.6342    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3018   -1.2893    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7033   -2.0139    1.6208 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2070   -1.1941   -0.4689 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4448   -1.9425   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3121   -3.3071   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6406   -4.0154   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7268   -3.3125   -1.5273 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8750   -0.3729   -1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3185    1.0364   -1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7726    1.3211   -1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5470    0.9764   -2.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4959   -0.3925   -3.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4255    0.7267   -0.8912 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0997    0.0803   -1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779   -0.4941   -2.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811   -0.0884   -3.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9438    1.2535   -3.0990 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4632    1.2425   -3.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105    1.7432   -1.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4578   -0.2473   -1.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0345   -0.8004   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6798   -0.4678    1.2658 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0918   -1.0659    0.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4261    2.3577   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308    1.2778    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6912    1.9319    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2579    0.6176   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2240    0.0004   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2487   -0.3543   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3374   -1.6596   -2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9968   -3.8367   -2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6458   -4.2680   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1718   -4.9779   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7112   -3.3046    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0952   -4.0028    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3023   -1.1468    2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4800   -2.7031    2.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5074   -1.6801    2.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200   -0.0764    4.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3689    0.6784    3.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7782    2.1568    2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5683    1.4054    3.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720   -0.0088    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499    2.2853    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3388    0.7533   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0170    2.4865    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802    0.2482    2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789    1.1958    3.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -0.2263    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -0.9735    2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0296972

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1OC2(CC3CCC4C(C(=O)OCCCCCCCCCCCCCC(O)CC(=O)N(CCCN)CCCCN)C5(CCCC(C)O5)N=C(N2)N34)CCC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H80N6O6/c1-3-38-23-14-15-26-44(57-38)34-36-24-25-39-41(45(27-19-21-35(2)56-45)49-43(48-44)51(36)39)42(54)55-32-18-12-10-8-6-4-5-7-9-11-13-22-37(52)33-40(53)50(31-20-29-47)30-17-16-28-46/h14,23,35-39,41,52H,3-13,15-22,24-34,46-47H2,1-2H3,(H,48,49)

> <INCHI_KEY>
UBYMWGAADWDQPX-UHFFFAOYSA-N

> <FORMULA>
C45H80N6O6

> <MOLECULAR_WEIGHT>
801.171

> <EXACT_MASS>
800.61393432

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
97.66919712916759

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-7'-ene-5'-carboxylate

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
6.725193509666665

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.037572987334698

> <JCHEM_PKA_STRONGEST_BASIC>
10.335496380030555

> <JCHEM_POLAR_SURFACE_AREA>
164.97

> <JCHEM_REFRACTIVITY>
227.5542

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-7'-ene-5'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -4.265  15.214   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.475  13.892   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.225  12.547   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.339  11.288   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.770   9.810   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.195   9.226   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.540   9.976   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.793  11.495   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.762  12.639   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.306  10.285   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.161   9.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.370   9.416   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.997   8.009   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.148   6.979   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.148   5.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.186   4.669   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.186   3.129   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.519   5.439   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.853   4.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.187   5.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.521   4.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.854   5.439   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.188   4.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.522   5.439   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.855   4.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.189   5.439   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.523   4.669   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.856   5.439   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.190   4.669   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.524   5.439   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.857   4.669   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.191   5.439   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      21.191   6.979   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      22.525   4.669   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.858   5.439   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      23.858   6.979   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      25.192   4.669   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      25.192   3.129   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.526   2.359   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.859   3.129   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      29.193   2.359   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      26.526   5.439   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      27.859   4.669   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      29.193   5.439   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      30.527   4.669   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      31.860   5.439   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      -1.482   4.669   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.148   3.899   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.148   2.359   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.482   1.589   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.815   2.359   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.149   1.589   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.815   3.899   0.000  0.00  0.00           O+0
HETATM   54  N   UNK     0      -2.815   5.439   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      -2.946   7.273   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      -4.091   8.303   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      -1.482   7.749   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10   56                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    3                                                       
CONECT   10    5   11                                                       
CONECT   11   10   12   57                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   57                                                  
CONECT   15   14   16   47                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   37   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   15   48   53   54                                             
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   47                                                       
CONECT   54   47   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55    5                                                       
CONECT   57   55   11   14                                                  
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Value	Source
15-[(4-Aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0,]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylic acid	Generator
15-[(4-Aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylic acid	Generator

Chemical Formula

C₄₅H₈₀N₆O₆

Average Mass

801.1710 Da

Monoisotopic Mass

800.61393 Da

IUPAC Name

15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-7'-ene-5'-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1OC2(CC3CCC4C(C(=O)OCCCCCCCCCCCCCC(O)CC(=O)N(CCCN)CCCCN)C5(CCCC(C)O5)N=C(N2)N34)CCC=C1

InChI Identifier

InChI=1S/C45H80N6O6/c1-3-38-23-14-15-26-44(57-38)34-36-24-25-39-41(45(27-19-21-35(2)56-45)49-43(48-44)51(36)39)42(54)55-32-18-12-10-8-6-4-5-7-9-11-13-22-37(52)33-40(53)50(31-20-29-47)30-17-16-28-46/h14,23,35-39,41,52H,3-13,15-22,24-34,46-47H2,1-2H3,(H,48,49)

InChI Key

UBYMWGAADWDQPX-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Fromia monilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

1,3-diazinane
Hydropyrimidine
1,4,5,6-tetrahydropyrimidine
N-acyl-amine
Oxane
Pyrrolidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Guanidine
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Primary aliphatic amine
Amine
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Primary amine
Alcohol
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	5.41	ALOGPS
logP	6.73	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	15.04	ChemAxon
pKa (Strongest Basic)	10.34	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	164.97 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	227.55 m³·mol⁻¹	ChemAxon
Polarizability	97.67 Å³	ChemAxon
Number of Rings	5	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

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

85091718

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate (NP0296972)

MOL for NP0296972 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

3D MOL for NP0296972 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

3D SDF for NP0296972 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

3D-SDF for NP0296972 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

PDB for NP0296972 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

3D PDB for NP0296972 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

SMILES for NP0296972 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

INCHI for NP0296972 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

Structure for NP0296972 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

3D Structure for NP0296972 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)