NP-MRD: Showing NP-Card for 2-{19-benzyl-1,4,7,10,17-pentahydroxy-12-[(4-hydroxyphenyl)methyl]-6-isopropyl-3-methyl-15-(6-methylheptyl)-13,20-dioxo-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-9-yl}ethanimidic acid (NP0261985)

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Record Information

Version

2.0

Created at

2022-09-08 04:35:07 UTC

Updated at

2022-09-08 04:35:07 UTC

NP-MRD ID

NP0261985

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{19-benzyl-1,4,7,10,17-pentahydroxy-12-[(4-hydroxyphenyl)methyl]-6-isopropyl-3-methyl-15-(6-methylheptyl)-13,20-dioxo-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-9-yl}ethanimidic acid

Description

2-{19-Benzyl-1,4,7,10,17-pentahydroxy-12-[(4-hydroxyphenyl)methyl]-3-methyl-15-(6-methylheptyl)-13,20-dioxo-6-(propan-2-yl)-3H,6H,9H,12H,13H,15H,16H,19H,20H,22H,23H,24H,24aH-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-9-yl}ethanimidic 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. 2-{19-benzyl-1,4,7,10,17-pentahydroxy-12-[(4-hydroxyphenyl)methyl]-6-isopropyl-3-methyl-15-(6-methylheptyl)-13,20-dioxo-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-9-yl}ethanimidic acid is found in Elysia rufescens. 2-{19-Benzyl-1,4,7,10,17-pentahydroxy-12-[(4-hydroxyphenyl)methyl]-3-methyl-15-(6-methylheptyl)-13,20-dioxo-6-(propan-2-yl)-3H,6H,9H,12H,13H,15H,16H,19H,20H,22H,23H,24H,24aH-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-9-yl}ethanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241514422D          

 63 66  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2162   -3.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7011   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2162   -5.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    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
  2  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  2  0  0  0  0
 11 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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 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  2  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 41 42  2  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
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 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 54 60  1  0  0  0  0
 52 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
  9 63  1  0  0  0  0
M  END

     RDKit          3D

128131  0  0  0  0  0  0  0  0999 V2000
    9.1319    1.5939    3.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6804    0.7778    2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6920    0.9993    1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269    1.2915    1.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8416    0.4953    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929    1.0245    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    0.2476   -0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.7570   -1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827    0.6537   -0.2060 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3092    1.2003   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    2.2666    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    2.1971    1.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    3.2952   -0.4472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.2833   -1.5907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3328    3.9281   -2.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569    5.3376   -2.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151    5.5074   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887    6.7506   -1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212    7.8568   -1.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240    7.6878   -2.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031    6.4330   -2.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336    3.8995   -1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141    4.1612   -2.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4019    5.4339    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885    5.3889    1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    3.9953    2.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374    3.2183    1.0260 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.9349    0.2194    2.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3502   -0.3755    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3667    0.2785   -1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6377   -1.7245   -0.0268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862   -2.9012    0.2951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8232   -4.0459    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7753   -4.3991   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5240   -3.8111    1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838   -2.7964    1.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -2.7168    2.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -2.7751    1.1905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -3.6961    0.4664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2292   -5.0883    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156   -5.6481    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784   -4.8851    2.8450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -6.8018    1.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3820   -2.8474   -1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3021   -6.4702   -2.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -6.4327   -3.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -7.6007   -4.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893   -5.2125   -4.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -4.0633   -3.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -1.5081    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -1.6158    1.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633   -0.5813    0.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893    1.3986    4.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1341    2.6687    3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1899    1.2971    3.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7906    0.0835    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3668    1.8259    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661    2.3515    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6395    1.2125    2.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7558   -0.5611    1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5840    0.5504   -0.0137 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>
NP0261985

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCC1CC(=O)NC(CC2=CC=CC=C2)C(=O)N2CCCC2C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C46H65N7O10/c1-27(2)13-8-6-11-16-33-25-39(56)49-35(23-30-14-9-7-10-15-30)45(61)53-22-12-17-37(53)43(59)48-29(5)41(57)52-40(28(3)4)44(60)50-34(26-38(47)55)42(58)51-36(46(62)63-33)24-31-18-20-32(54)21-19-31/h7,9-10,14-15,18-21,27-29,33-37,40,54H,6,8,11-13,16-17,22-26H2,1-5H3,(H2,47,55)(H,48,59)(H,49,56)(H,50,60)(H,51,58)(H,52,57)

> <INCHI_KEY>
LJNDDJVXTIZTOA-UHFFFAOYSA-N

> <FORMULA>
C46H65N7O10

> <MOLECULAR_WEIGHT>
876.065

> <EXACT_MASS>
875.479291321

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
93.85864762512713

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{19-benzyl-12-[(4-hydroxyphenyl)methyl]-3-methyl-15-(6-methylheptyl)-1,4,7,10,13,17,20-heptaoxo-6-(propan-2-yl)-docosahydro-1H-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-9-yl}acetamide

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.8112296466666638

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.548509711401698

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.49911338289661

> <JCHEM_PKA_STRONGEST_BASIC>
-2.168286417932016

> <JCHEM_POLAR_SURFACE_AREA>
255.42999999999998

> <JCHEM_REFRACTIVITY>
231.59510000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{19-benzyl-12-[(4-hydroxyphenyl)methyl]-6-isopropyl-3-methyl-15-(6-methylheptyl)-1,4,7,10,13,17,20-heptaoxo-hexadecahydropyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-9-yl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      17.338  -6.930   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.005  -5.390   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      21.339  -7.700   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      22.803  -7.224   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.709  -8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.803  -9.716   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      18.672  -9.240   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      20.005 -11.550   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      20.005 -14.630   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      17.338 -14.630   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.004 -18.480   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      14.670 -16.170   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      12.003 -20.790   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.669 -16.940   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0      12.003 -14.630   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   63                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   14   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   37   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   44   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   61                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   60                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   54                                                       
CONECT   61   52   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61    9                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

View in JSmol

Synonyms

Value	Source
2-{19-benzyl-1,4,7,10,17-pentahydroxy-12-[(4-hydroxyphenyl)methyl]-3-methyl-15-(6-methylheptyl)-13,20-dioxo-6-(propan-2-yl)-3H,6H,9H,12H,13H,15H,16H,19H,20H,22H,23H,24H,24ah-pyrrolo[2,1-O]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-9-yl}ethanimidate	Generator

Chemical Formula

C₄₆H₆₅N₇O₁₀

Average Mass

876.0650 Da

Monoisotopic Mass

875.47929 Da

IUPAC Name

2-{19-benzyl-12-[(4-hydroxyphenyl)methyl]-3-methyl-15-(6-methylheptyl)-1,4,7,10,13,17,20-heptaoxo-6-(propan-2-yl)-docosahydro-1H-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-9-yl}acetamide

Traditional Name

2-{19-benzyl-12-[(4-hydroxyphenyl)methyl]-6-isopropyl-3-methyl-15-(6-methylheptyl)-1,4,7,10,13,17,20-heptaoxo-hexadecahydropyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-9-yl}acetamide

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCC1CC(=O)NC(CC2=CC=CC=C2)C(=O)N2CCCC2C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O1

InChI Identifier

InChI=1S/C46H65N7O10/c1-27(2)13-8-6-11-16-33-25-39(56)49-35(23-30-14-9-7-10-15-30)45(61)53-22-12-17-37(53)43(59)48-29(5)41(57)52-40(28(3)4)44(60)50-34(26-38(47)55)42(58)51-36(46(62)63-33)24-31-18-20-32(54)21-19-31/h7,9-10,14-15,18-21,27-29,33-37,40,54H,6,8,11-13,16-17,22-26H2,1-5H3,(H2,47,55)(H,48,59)(H,49,56)(H,50,60)(H,51,58)(H,52,57)

InChI Key

LJNDDJVXTIZTOA-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
Elysia rufescens	LOTUS Database	35616633

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
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Polyol
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.26	ALOGPS
logP	2.81	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	255.43 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	231.6 m³·mol⁻¹	ChemAxon
Polarizability	93.86 Å³	ChemAxon
Number of Rings	4	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{19-benzyl-1,4,7,10,17-pentahydroxy-12-[(4-hydroxyphenyl)methyl]-6-isopropyl-3-methyl-15-(6-methylheptyl)-13,20-dioxo-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-9-yl}ethanimidic acid (NP0261985)

MOL for NP0261985 (2-{19-benzyl-1,4,7,10,17-pentahydroxy-12-[(4-hydroxyphenyl)methyl]-6-isopropyl-3-methyl-15-(6-methylheptyl)-13,20-dioxo-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-9-yl}ethanimidic acid)

3D MOL for NP0261985 (2-{19-benzyl-1,4,7,10,17-pentahydroxy-12-[(4-hydroxyphenyl)methyl]-6-isopropyl-3-methyl-15-(6-methylheptyl)-13,20-dioxo-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-9-yl}ethanimidic acid)

3D SDF for NP0261985 (2-{19-benzyl-1,4,7,10,17-pentahydroxy-12-[(4-hydroxyphenyl)methyl]-6-isopropyl-3-methyl-15-(6-methylheptyl)-13,20-dioxo-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-9-yl}ethanimidic acid)

3D-SDF for NP0261985 (2-{19-benzyl-1,4,7,10,17-pentahydroxy-12-[(4-hydroxyphenyl)methyl]-6-isopropyl-3-methyl-15-(6-methylheptyl)-13,20-dioxo-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-9-yl}ethanimidic acid)

PDB for NP0261985 (2-{19-benzyl-1,4,7,10,17-pentahydroxy-12-[(4-hydroxyphenyl)methyl]-6-isopropyl-3-methyl-15-(6-methylheptyl)-13,20-dioxo-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-9-yl}ethanimidic acid)

3D PDB for NP0261985 (2-{19-benzyl-1,4,7,10,17-pentahydroxy-12-[(4-hydroxyphenyl)methyl]-6-isopropyl-3-methyl-15-(6-methylheptyl)-13,20-dioxo-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-9-yl}ethanimidic acid)

SMILES for NP0261985 (2-{19-benzyl-1,4,7,10,17-pentahydroxy-12-[(4-hydroxyphenyl)methyl]-6-isopropyl-3-methyl-15-(6-methylheptyl)-13,20-dioxo-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-9-yl}ethanimidic acid)

INCHI for NP0261985 (2-{19-benzyl-1,4,7,10,17-pentahydroxy-12-[(4-hydroxyphenyl)methyl]-6-isopropyl-3-methyl-15-(6-methylheptyl)-13,20-dioxo-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-9-yl}ethanimidic acid)

Structure for NP0261985 (2-{19-benzyl-1,4,7,10,17-pentahydroxy-12-[(4-hydroxyphenyl)methyl]-6-isopropyl-3-methyl-15-(6-methylheptyl)-13,20-dioxo-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-9-yl}ethanimidic acid)

3D Structure for NP0261985 (2-{19-benzyl-1,4,7,10,17-pentahydroxy-12-[(4-hydroxyphenyl)methyl]-6-isopropyl-3-methyl-15-(6-methylheptyl)-13,20-dioxo-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-9-yl}ethanimidic acid)