NP-MRD: Showing NP-Card for 15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]pentadecyl (1's,2r,4'r,5's,6r,7''s,10's)-7''-ethyl-6-methyldispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepan]-8'-ene-5'-carboxylate (NP0253280)

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Record Information

Version

2.0

Created at

2022-09-07 17:06:43 UTC

Updated at

2022-09-07 17:06:43 UTC

NP-MRD ID

NP0253280

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]pentadecyl (1's,2r,4'r,5's,6r,7''s,10's)-7''-ethyl-6-methyldispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepan]-8'-ene-5'-carboxylate

Description

15-[(4-Aminobutyl)(3-aminopropyl)carbamoyl]pentadecyl (1'S,2R,4'R,5'S,6R,7''S,10'S)-7''-ethyl-6-methyldispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]Dodecane-10',2''-oxepan]-8'-ene-5'-carboxylate belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. 15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]pentadecyl (1's,2r,4'r,5's,6r,7''s,10's)-7''-ethyl-6-methyldispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepan]-8'-ene-5'-carboxylate is found in Fromia heffernani, Monanchora arbuscula and Ptilocaulis spiculifer. Based on a literature review very few articles have been published on 15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]pentadecyl (1'S,2R,4'R,5'S,6R,7''S,10'S)-7''-ethyl-6-methyldispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]Dodecane-10',2''-oxepan]-8'-ene-5'-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072219062D          

 56 60  0  0  1  0            999 V2000
   -4.9270    5.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784    4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038    5.3440    0.0000 C   0  0  1  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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199    5.2551    0.0000 C   0  0  2  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  2  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  2  0  0  0  0  0  0  0  0  0
   -0.0792    2.9136    0.0000 C   0  0  2  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
   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  1  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  1  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
   -2.7833    4.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 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
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 14 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 45 51  1  0  0  0  0
 45 52  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
  8 54  1  6  0  0  0
 53 55  1  0  0  0  0
 10 55  1  6  0  0  0
 13 55  1  6  0  0  0
  8 56  1  0  0  0  0
  3 56  1  0  0  0  0
M  END

     RDKit          3D

138142  0  0  0  0  0  0  0  0999 V2000
  -12.5008   -2.0625    2.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1751   -0.6186    2.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8296   -1.0557    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1663    0.0060   -1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0397   -0.0288   -2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0404    1.0375   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4075    0.8749   -0.3494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6809    2.1623   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7640    2.0617    1.1509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7643    3.1935    1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3908    2.4789    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6740    1.1359    1.5196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7223    0.0341    1.3362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7622    0.1017    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619    1.2083   -0.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -0.9853   -0.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -1.1345   -1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265   -0.6783   -1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329    0.7371   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    0.9679   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185    0.5787   -1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260    0.8463   -1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816    0.4291   -2.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503    0.6045   -2.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707   -0.1139   -1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6852    0.0675   -1.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2260   -0.4779   -3.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7114   -0.3742   -3.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1709    1.0496   -3.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2882    1.0112   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5905    2.0574   -1.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7713   -2.0104    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6168   -3.2726    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6461   -3.2429    1.0479 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8386    2.0021    1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6143    2.6030    2.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7815    3.5423    3.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6802    4.1947    4.4881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4735   -1.2780    1.4145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5531   -2.4670    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0153   -3.4859    2.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5046   -3.6027    2.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1137   -2.2522    2.7198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6659   -2.2336    4.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1271   -1.2790    2.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5351   -0.2638   -0.3026 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5263   -1.9526   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7311   -1.3528    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1396   -0.2646   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5380   -1.0003   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4879    0.2374   -3.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2424    1.0966   -2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0395    2.4785   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4211    2.9690    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3901    2.0498    2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9203    3.8948    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0794    0.0156    2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6224   -0.5424   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52138  1  0
M  END


  Mrv1652309072219062D          

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 13 55  1  6  0  0  0
  8 56  1  0  0  0  0
  3 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0253280

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1CCCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCCN)[C@]5(CCC[C@@H](C)O5)NC(=N2)N34)O1

> <INCHI_IDENTIFIER>
InChI=1S/C45H82N6O5/c1-3-38-24-16-17-28-44(56-38)35-37-26-27-39-41(45(29-21-23-36(2)55-45)49-43(48-44)51(37)39)42(53)54-34-20-14-12-10-8-6-4-5-7-9-11-13-15-25-40(52)50(33-22-31-47)32-19-18-30-46/h36-39,41H,3-35,46-47H2,1-2H3,(H,48,49)/t36-,37+,38+,39-,41-,44+,45-/m1/s1

> <INCHI_KEY>
XCQKBLKCMOARAT-COYUCOOOSA-N

> <FORMULA>
C45H82N6O5

> <MOLECULAR_WEIGHT>
787.188

> <EXACT_MASS>
786.634669764

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
97.44593196597495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]pentadecyl (1'S,2R,4'R,5'S,6R,7''S,10'S)-7''-ethyl-6-methyldispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0^{4,12}]dodecane-10',2''-oxepan]-8'-ene-5'-carboxylate

> <JCHEM_LOGP>
8.162018773333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.33508809838779

> <JCHEM_POLAR_SURFACE_AREA>
144.74

> <JCHEM_REFRACTIVITY>
225.0761

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]pentadecyl (1'S,2R,4'R,5'S,6R,7''S,10'S)-7''-ethyl-6-methyldispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0^{4,12}]dodecane-10',2''-oxepan]-8'-ene-5'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.197   9.736   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.800   9.089   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.540   9.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.793  11.495   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.762  12.639   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.225  12.547   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.339  11.288   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.770   9.810   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.306  10.285   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.161   9.255   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.370   9.416   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.997   8.009   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.148   6.979   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.148   5.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.186   4.669   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.186   3.129   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.519   5.439   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.853   4.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.187   5.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.521   4.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.854   5.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.188   4.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.522   5.439   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.855   4.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.189   5.439   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.523   4.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.856   5.439   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.190   4.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.524   5.439   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.857   4.669   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.191   5.439   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.525   4.669   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.858   5.439   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      23.858   6.979   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      25.192   4.669   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      25.192   3.129   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.526   2.359   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.859   3.129   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      29.193   2.359   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      26.526   5.439   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.859   4.669   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.193   5.439   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.527   4.669   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      31.860   5.439   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -1.482   4.669   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.148   3.899   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.148   2.359   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.482   1.589   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.815   2.359   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.149   1.589   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.815   3.899   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      -2.815   5.439   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      -2.946   7.273   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      -4.091   8.303   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      -1.482   7.749   0.000  0.00  0.00           N+0
HETATM   56  O   UNK     0      -5.195   9.226   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   56                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   54   56                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   55                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   55                                                  
CONECT   14   13   15   45                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   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                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   35   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   14   46   51   52                                             
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   45                                                       
CONECT   52   45   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53    8                                                       
CONECT   55   53   10   13                                                  
CONECT   56    8    3                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Value	Source
15-[(4-Aminobutyl)(3-aminopropyl)carbamoyl]pentadecyl (1's,2R,4'r,5's,6R,7''s,10's)-7''-ethyl-6-methyldispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0,]dodecane-10',2''-oxepan]-8'-ene-5'-carboxylic acid	Generator

Chemical Formula

C₄₅H₈₂N₆O₅

Average Mass

787.1880 Da

Monoisotopic Mass

786.63467 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H]1CCCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCCN)[C@]5(CCC[C@@H](C)O5)NC(=N2)N34)O1

InChI Identifier

InChI=1S/C45H82N6O5/c1-3-38-24-16-17-28-44(56-38)35-37-26-27-39-41(45(29-21-23-36(2)55-45)49-43(48-44)51(37)39)42(53)54-34-20-14-12-10-8-6-4-5-7-9-11-13-15-25-40(52)50(33-22-31-47)32-19-18-30-46/h36-39,41H,3-35,46-47H2,1-2H3,(H,48,49)/t36-,37+,38+,39-,41-,44+,45-/m1/s1

InChI Key

XCQKBLKCMOARAT-COYUCOOOSA-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 heffernani	LOTUS Database	35616633
Monanchora arbuscula	LOTUS Database	35616633
Ptilocaulis spiculifer	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

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

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

163187817

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]pentadecyl (1's,2r,4'r,5's,6r,7''s,10's)-7''-ethyl-6-methyldispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepan]-8'-ene-5'-carboxylate (NP0253280)

MOL for NP0253280 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]pentadecyl (1's,2r,4'r,5's,6r,7''s,10's)-7''-ethyl-6-methyldispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepan]-8'-ene-5'-carboxylate)

3D MOL for NP0253280 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]pentadecyl (1's,2r,4'r,5's,6r,7''s,10's)-7''-ethyl-6-methyldispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepan]-8'-ene-5'-carboxylate)

3D SDF for NP0253280 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]pentadecyl (1's,2r,4'r,5's,6r,7''s,10's)-7''-ethyl-6-methyldispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepan]-8'-ene-5'-carboxylate)

3D-SDF for NP0253280 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]pentadecyl (1's,2r,4'r,5's,6r,7''s,10's)-7''-ethyl-6-methyldispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepan]-8'-ene-5'-carboxylate)

PDB for NP0253280 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]pentadecyl (1's,2r,4'r,5's,6r,7''s,10's)-7''-ethyl-6-methyldispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepan]-8'-ene-5'-carboxylate)

3D PDB for NP0253280 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]pentadecyl (1's,2r,4'r,5's,6r,7''s,10's)-7''-ethyl-6-methyldispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepan]-8'-ene-5'-carboxylate)

SMILES for NP0253280 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]pentadecyl (1's,2r,4'r,5's,6r,7''s,10's)-7''-ethyl-6-methyldispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepan]-8'-ene-5'-carboxylate)

INCHI for NP0253280 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]pentadecyl (1's,2r,4'r,5's,6r,7''s,10's)-7''-ethyl-6-methyldispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepan]-8'-ene-5'-carboxylate)

Structure for NP0253280 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]pentadecyl (1's,2r,4'r,5's,6r,7''s,10's)-7''-ethyl-6-methyldispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepan]-8'-ene-5'-carboxylate)

3D Structure for NP0253280 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]pentadecyl (1's,2r,4'r,5's,6r,7''s,10's)-7''-ethyl-6-methyldispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepan]-8'-ene-5'-carboxylate)