NP-MRD: Showing NP-Card for 2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid (NP0267293)

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Record Information

Version

1.0

Created at

2022-09-08 12:01:58 UTC

Updated at

2022-09-08 12:01:58 UTC

NP-MRD ID

NP0267293

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid

Description

2-Amino-N1,N9-bis[11-hydroxy-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-6,13-bis(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboximidic 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 2-amino-N1,N9-bis[11-hydroxy-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-6,13-bis(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082214022D          

 92 98  0  0  0  0            999 V2000
    6.7077   -2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4358   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9824   -0.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8019    0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4841    1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9375    1.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1662    1.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3036    2.5176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1220    2.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6225    3.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041    3.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

182188  0  0  0  0  0  0  0  0999 V2000
    0.1340   -4.1292    5.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -3.3302    4.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309082214022D          

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   10.3674    5.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953    6.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1574    5.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1755    4.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3966    4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0777    3.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2593    3.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    2.9344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3955    3.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2582    2.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7576    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5760    1.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4830   -0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1209    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4398    2.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0289    0.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -0.0776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921    0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5726   -0.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -0.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6180   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9369    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -0.1617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    0.9230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231    0.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    2.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    1.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    1.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    2.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    3.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    2.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    3.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317    4.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    3.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684    4.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    2.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4863    3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    1.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905   -1.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0721   -1.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899   -2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0710   -2.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  2 91  1  0  0  0  0
 91 92  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0267293

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1N=C(O)C(N=C(O)C2=C3N=C4C(OC3=C(C)C=C2)=C(C)C(=O)C(N)=C4C(O)=NC2C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C3CCC(C)N3C(=O)C(N=C2O)C(C)C)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCC(C)N2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C64H90N12O16/c1-27(2)44-61(86)75-32(10)20-23-38(75)59(84)71(15)25-40(77)73(17)50(29(5)6)63(88)90-35(13)46(57(82)67-44)69-55(80)37-22-19-31(9)53-48(37)66-49-42(43(65)52(79)34(12)54(49)92-53)56(81)70-47-36(14)91-64(89)51(30(7)8)74(18)41(78)26-72(16)60(85)39-24-21-33(11)76(39)62(87)45(28(3)4)68-58(47)83/h19,22,27-30,32-33,35-36,38-39,44-47,50-51H,20-21,23-26,65H2,1-18H3,(H,67,82)(H,68,83)(H,69,80)(H,70,81)

> <INCHI_KEY>
ITWSHIDIEVXQRA-UHFFFAOYSA-N

> <FORMULA>
C64H90N12O16

> <MOLECULAR_WEIGHT>
1283.492

> <EXACT_MASS>
1282.659774866

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
182

> <JCHEM_AVERAGE_POLARIZABILITY>
133.19049540825216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N1,N9-bis[11-hydroxy-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-6,13-bis(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboximidic acid

> <JCHEM_LOGP>
4.014684103999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.5385664048892393

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9660638738980123

> <JCHEM_PKA_STRONGEST_BASIC>
1.2121572403426117

> <JCHEM_POLAR_SURFACE_AREA>
369.49999999999994

> <JCHEM_REFRACTIVITY>
337.0960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N1,N9-bis({11-hydroxy-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-3H,6H,9H,10H,13H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      12.521  -4.853   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.589  -3.628   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.184  -2.207   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.712  -2.013   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.307  -0.592   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.747  -1.045   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.767  -1.624   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.430   1.022   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.410   1.601   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.970   2.054   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.950   2.632   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.510   3.085   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      13.633   4.699   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      15.161   4.894   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.229   6.120   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.701   5.925   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      14.824   7.540   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      16.352   7.735   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.419   8.960   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.103  11.028   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.892   8.766   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.947   9.155   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.015  10.381   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      18.475   9.349   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      19.352  10.615   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.844  12.069   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.827  10.171   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.861   8.632   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.407   8.124   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.812   6.703   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.284   6.509   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      19.744   5.478   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      21.272   5.672   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.149   4.057   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.081   2.832   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.609   3.026   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      19.486   1.411   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      20.418   0.186   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.958   1.217   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.363  -0.203   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.835  -0.398   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.295  -1.429   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.026   2.443   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.621   3.863   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      15.498   2.248   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.566   3.474   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.038   3.279   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.375   0.633   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      11.847   0.439   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      11.252  -0.982   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.724  -1.176   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.792   0.050   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.387   1.470   0.000  0.00  0.00           O+0
HETATM   54  N   UNK     0       7.264  -0.145   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       6.332   1.081   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.737  -0.339   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       6.669  -1.565   0.000  0.00  0.00           O+0
HETATM   58  N   UNK     0       4.209  -0.534   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0       3.277   0.692   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.681  -0.728   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.154  -0.923   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.614  -1.954   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.749   0.497   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       0.432  -0.302   0.000  0.00  0.00           O+0
HETATM   65  N   UNK     0       0.817   1.723   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      -0.718   1.850   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -1.723   0.684   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -1.071   3.349   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       0.245   4.148   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       1.412   3.143   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       2.940   3.338   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       3.872   2.112   0.000  0.00  0.00           O+0
HETATM   73  N   UNK     0       3.535   4.758   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0       2.603   5.984   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       5.063   4.953   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       5.658   6.373   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       4.726   7.599   0.000  0.00  0.00           O+0
HETATM   78  N   UNK     0       7.186   6.567   0.000  0.00  0.00           N+0
HETATM   79  C   UNK     0       7.781   7.988   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       8.118   5.342   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       9.646   5.536   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      10.578   4.310   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      10.241   6.956   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       7.523   3.921   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0       5.995   3.727   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       8.455   2.696   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0       7.860   1.275   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       9.334   0.832   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       9.129  -2.596   0.000  0.00  0.00           C+0
HETATM   90  N   UNK     0       7.601  -2.791   0.000  0.00  0.00           N+0
HETATM   91  C   UNK     0      10.061  -3.822   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0       9.466  -5.242   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   91                                                  
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   48                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   48                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   46                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   39   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   14   47                                                  
CONECT   47   46                                                            
CONECT   48   10    5   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49    3   51                                                  
CONECT   51   50   52   89                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   87                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   63                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   59   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   70                                                  
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   65   71                                                  
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81   84                                                  
CONECT   81   80   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81                                                            
CONECT   84   80   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   87                                                       
CONECT   87   86   55   88                                                  
CONECT   88   87                                                            
CONECT   89   51   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89    2   92                                                  
CONECT   92   91                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  196    0
END

View in JSmol

Synonyms

Value	Source
2-Amino-N1,N9-bis[11-hydroxy-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-6,13-bis(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboximidate	Generator

Chemical Formula

C₆₄H₉₀N₁₂O₁₆

Average Mass

1283.4920 Da

Monoisotopic Mass

1282.65977 Da

IUPAC Name

2-amino-N1,N9-bis[11-hydroxy-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-6,13-bis(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboximidic acid

Traditional Name

2-amino-N1,N9-bis({11-hydroxy-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-3H,6H,9H,10H,13H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1N=C(O)C(N=C(O)C2=C3N=C4C(OC3=C(C)C=C2)=C(C)C(=O)C(N)=C4C(O)=NC2C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C3CCC(C)N3C(=O)C(N=C2O)C(C)C)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCC(C)N2C1=O

InChI Identifier

InChI=1S/C64H90N12O16/c1-27(2)44-61(86)75-32(10)20-23-38(75)59(84)71(15)25-40(77)73(17)50(29(5)6)63(88)90-35(13)46(57(82)67-44)69-55(80)37-22-19-31(9)53-48(37)66-49-42(43(65)52(79)34(12)54(49)92-53)56(81)70-47-36(14)91-64(89)51(30(7)8)74(18)41(78)26-72(16)60(85)39-24-21-33(11)76(39)62(87)45(28(3)4)68-58(47)83/h19,22,27-30,32-33,35-36,38-39,44-47,50-51H,20-21,23-26,65H2,1-18H3,(H,67,82)(H,68,83)(H,69,80)(H,70,81)

InChI Key

ITWSHIDIEVXQRA-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
Phenoxazine
Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Benzenoid
Heteroaromatic compound
Vinylogous amide
Pyrrolidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Cyclic ketone
Secondary carboxylic acid amide
Oxacycle
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Amine
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.01	ChemAxon
pKa (Strongest Acidic)	2.97	ChemAxon
pKa (Strongest Basic)	1.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	369.5 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	337.1 m³·mol⁻¹	ChemAxon
Polarizability	133.19 Å³	ChemAxon
Number of Rings	7	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

163052278

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid (NP0267293)

MOL for NP0267293 (2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

3D MOL for NP0267293 (2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

3D SDF for NP0267293 (2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

3D-SDF for NP0267293 (2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

PDB for NP0267293 (2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

3D PDB for NP0267293 (2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

SMILES for NP0267293 (2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

INCHI for NP0267293 (2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

Structure for NP0267293 (2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

3D Structure for NP0267293 (2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)