NP-MRD: Showing NP-Card for 3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-18-isopropyl-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid (NP0294897)

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Record Information

Version

2.0

Created at

2022-09-10 03:38:36 UTC

Updated at

2022-09-10 03:38:36 UTC

NP-MRD ID

NP0294897

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-18-isopropyl-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid

Description

3-[9-(Carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2-oxo-18-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on 3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2-oxo-18-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102205382D          

 72 72  0  0  0  0            999 V2000
   -5.8919   -6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1774   -6.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630   -6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630   -5.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485   -6.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340   -6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196   -6.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906   -6.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -6.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673   -6.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817   -6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962   -6.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429   -5.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604   -5.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2019   -6.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5281   -5.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6779   -4.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9979   -8.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2887   -9.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8159   -9.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5795  -10.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2318   -9.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908  -10.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2750  -11.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7340  -12.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4976  -12.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817  -12.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931  -13.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181  -12.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068  -11.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545  -12.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659  -13.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4295  -13.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136  -13.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432  -11.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3319  -10.6817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683  -10.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160  -10.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273  -11.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4570   -9.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092   -9.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934   -9.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -8.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -8.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -9.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047  -10.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888  -10.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662   -8.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -7.2924    0.0000 O   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
  3  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  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  4  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  2  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  4  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  4  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 51 53  1  0  0  0  0
 49 54  1  0  0  0  0
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 56 57  1  4  0  0  0
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 59 60  1  0  0  0  0
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 65 66  1  0  0  0  0
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 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 65 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
 15 72  1  0  0  0  0
M  END

     RDKit          3D

163163  0  0  0  0  0  0  0  0999 V2000
   13.2457    0.8762   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1348    0.9782    0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6117   -0.4229    1.0966 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7300   -1.3104    1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1493   -1.0300   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277   -2.4229    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4796   -2.4103    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3057   -1.5483    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8318   -2.0801   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7532   -1.4276   -1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3879   -1.2759   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611   -0.4614    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693   -0.3571    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    0.2790   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    0.5003   -0.2685 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8753   -0.8927    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975   -0.8886   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    0.4134   -0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441   -1.8256    0.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194   -3.2075    0.3355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1006   -3.8875    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189   -5.3081    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953   -6.3335   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -6.2334   -1.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1200   -4.7289    0.7798 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.4156    2.0199   -1.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9763    0.8995   -1.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9831    2.8114   -0.7327 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0288    3.7603    0.3174 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6804    5.2813   -2.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    2.5794    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955    2.8404    2.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    1.2997    0.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8307    1.8223   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7556    0.7607   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8754    0.0038    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309102205382D          

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    2.1662   -8.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -7.2924    0.0000 O   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
  3  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  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  4  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  2  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  4  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  4  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 49 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 56 57  1  4  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 57 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  2  0  0  0  0
 64 65  1  4  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 65 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
 15 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0294897

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CCCCCCCCCCC1CC(O)=NC(CCC(O)=O)C(O)=NC(C(C)C)C(O)=NC(CC(C)C)C(O)=NC(C)C(O)=NC(CC(O)=O)C(O)=NC(CC(C)C)C(O)=NC(CC(C)C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C52H91N7O13/c1-12-34(10)21-19-17-15-13-14-16-18-20-22-36-28-42(60)54-37(23-24-43(61)62)47(66)59-45(33(8)9)51(70)57-38(25-30(2)3)48(67)53-35(11)46(65)55-40(29-44(63)64)50(69)56-39(26-31(4)5)49(68)58-41(27-32(6)7)52(71)72-36/h30-41,45H,12-29H2,1-11H3,(H,53,67)(H,54,60)(H,55,65)(H,56,69)(H,57,70)(H,58,68)(H,59,66)(H,61,62)(H,63,64)

> <INCHI_KEY>
ZJBYJHYERISUES-UHFFFAOYSA-N

> <FORMULA>
C52H91N7O13

> <MOLECULAR_WEIGHT>
1022.336

> <EXACT_MASS>
1021.667486018

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
113.46666971969974

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2-oxo-18-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid

> <JCHEM_LOGP>
11.613720914666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3059885844949033

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8851763217405306

> <JCHEM_POLAR_SURFACE_AREA>
329.03

> <JCHEM_REFRACTIVITY>
271.2314000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-18-isopropyl-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.998 -11.754   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.665 -12.524   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.331 -11.754   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.331 -10.214   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.997 -12.524   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.664 -11.754   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.330 -12.524   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.996 -11.754   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.662 -12.524   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.329 -11.754   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.005 -12.524   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.339 -11.754   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.672 -12.524   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.006 -11.754   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.340 -12.524   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.613 -11.008   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.139 -10.801   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.868  -9.444   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       8.809 -12.188   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      10.339 -12.893   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.577 -11.976   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.402 -10.446   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.640  -9.530   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.052 -10.144   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.465  -8.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.547 -14.419   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.329 -15.362   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      11.972 -15.002   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      12.180 -16.527   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.398 -15.585   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.823 -16.168   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.190 -14.059   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.606 -17.110   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      15.145 -17.063   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      13.813 -18.636   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      15.239 -19.219   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.456 -18.276   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.882 -18.859   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.099 -17.916   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.090 -20.385   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.447 -20.745   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.872 -21.328   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      14.229 -21.688   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      14.437 -23.214   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.862 -23.797   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.219 -24.157   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      13.427 -25.683   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      11.794 -23.574   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      11.586 -22.048   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.368 -22.991   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.576 -24.517   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.002 -25.100   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.359 -25.460   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      10.161 -21.465   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.943 -22.408   0.000  0.00  0.00           O+0
HETATM   56  N   UNK     0       9.953 -19.939   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       8.527 -19.356   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.310 -20.299   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.518 -21.825   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.328 -23.135   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.300 -22.768   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.320 -17.830   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       9.537 -16.887   0.000  0.00  0.00           O+0
HETATM   64  N   UNK     0       6.894 -17.247   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0       6.686 -15.721   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.469 -16.664   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.677 -18.190   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       7.102 -18.773   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.459 -19.133   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       5.261 -15.138   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       4.043 -16.081   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       5.053 -13.613   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   72                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   49   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   57   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   65   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   15                                                       
MASTER        0    0    0    0    0    0    0    0   72    0  144    0
END

View in JSmol

Synonyms

Value	Source
3-[9-(Carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2-oxo-18-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoate	Generator

Chemical Formula

C₅₂H₉₁N₇O₁₃

Average Mass

1022.3360 Da

Monoisotopic Mass

1021.66749 Da

IUPAC Name

3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2-oxo-18-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)CCCCCCCCCCC1CC(O)=NC(CCC(O)=O)C(O)=NC(C(C)C)C(O)=NC(CC(C)C)C(O)=NC(C)C(O)=NC(CC(O)=O)C(O)=NC(CC(C)C)C(O)=NC(CC(C)C)C(=O)O1

InChI Identifier

InChI=1S/C52H91N7O13/c1-12-34(10)21-19-17-15-13-14-16-18-20-22-36-28-42(60)54-37(23-24-43(61)62)47(66)59-45(33(8)9)51(70)57-38(25-30(2)3)48(67)53-35(11)46(65)55-40(29-44(63)64)50(69)56-39(26-31(4)5)49(68)58-41(27-32(6)7)52(71)72-36/h30-41,45H,12-29H2,1-11H3,(H,53,67)(H,54,60)(H,55,65)(H,56,69)(H,57,70)(H,58,68)(H,59,66)(H,61,62)(H,63,64)

InChI Key

ZJBYJHYERISUES-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Secondary carboxylic acid amide
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	11.61	ChemAxon
pKa (Strongest Acidic)	2.89	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	329.03 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	271.23 m³·mol⁻¹	ChemAxon
Polarizability	113.47 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162988884

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-18-isopropyl-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid (NP0294897)

MOL for NP0294897 (3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-18-isopropyl-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)

3D MOL for NP0294897 (3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-18-isopropyl-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)

3D SDF for NP0294897 (3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-18-isopropyl-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)

3D-SDF for NP0294897 (3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-18-isopropyl-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)

PDB for NP0294897 (3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-18-isopropyl-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)

3D PDB for NP0294897 (3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-18-isopropyl-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)

SMILES for NP0294897 (3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-18-isopropyl-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)

INCHI for NP0294897 (3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-18-isopropyl-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)

Structure for NP0294897 (3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-18-isopropyl-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)

3D Structure for NP0294897 (3-[9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-18-isopropyl-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)