NP-MRD: Showing NP-Card for 3-hydroxy-n-(3-methyl-1-{[5,8,11,14-tetrahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}butyl)hexadecanimidic acid (NP0147655)

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Record Information

Version

2.0

Created at

2022-09-02 03:18:15 UTC

Updated at

2022-09-02 03:18:15 UTC

NP-MRD ID

NP0147655

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-n-(3-methyl-1-{[5,8,11,14-tetrahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}butyl)hexadecanimidic acid

Description

3-Hydroxy-N-(3-methyl-1-{[5,8,11,14-tetrahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}butyl)hexadecanimidic 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-hydroxy-N-(3-methyl-1-{[5,8,11,14-tetrahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}butyl)hexadecanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022205182D          

 62 62  0  0  0  0            999 V2000
   -9.2707    7.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5008    7.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0892    7.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4476    6.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777    7.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0361    6.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2661    6.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378    7.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679    7.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263    7.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563    7.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147    7.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    7.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165    8.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668    7.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951    8.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084    6.7902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783    7.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199    6.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    5.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332    5.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    5.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    7.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650    8.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    8.1979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049    9.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350    8.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    8.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934    9.2351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217   10.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   10.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101   10.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   10.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332    9.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   11.1614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899   11.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   11.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   11.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766   12.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182   12.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039   13.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881   12.5690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2297   12.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9997   12.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280   13.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4864   13.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8979   13.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014   11.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315   10.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430   10.7169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563    9.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0263    9.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1546   10.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679    9.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    9.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   10.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7165    8.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465    8.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182    7.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
 14 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
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  4  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 52 53  1  4  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 53 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 28 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END

     RDKit          3D

144144  0  0  0  0  0  0  0  0999 V2000
   15.3630    2.7267    1.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3835    2.3775    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8175    1.1129    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9762    0.6373   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5253    0.3584   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4967   -0.6187    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1250   -1.0704    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723   -1.8059   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1564   -2.3517    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0411   -1.3761    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7766   -0.4491   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7473    0.5848   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400    0.1897   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304   -0.2984    1.1439 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0380    0.7033    2.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223   -1.1635    1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -0.5895    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767    0.2824    1.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068   -0.8864   -0.4204 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167   -0.5932   -1.2241 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0534   -2.8974   -2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664   -3.4720   -1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8255   -0.0834    1.6249 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.7001    0.5247    3.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4528    2.1584    2.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0641    0.5131    2.3434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3651    0.1481    2.6029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0125   -0.9634    1.8920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3617   -1.3873    2.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1748   -0.7855    0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1713    1.4376    2.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4643    2.2173    3.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4861    1.7170    1.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8310    2.0080   -0.1083 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0994    2.9388   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1295    2.1616    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3931    3.0114    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8654    2.5615   -2.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5375    0.2286   -2.0575 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.3752    2.6782    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2785    3.2053    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4210   -0.3799   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6317    1.4630    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022205182D          

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M  END
> <DATABASE_ID>
NP0147655

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(O)CC(O)=NC(CC(C)C)C(O)=NC1C(C)OC(=O)C(CC(C)C)N=C(O)C(CC(C)C)N=C(O)C(N=C(O)C(CO)N=C1O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C45H82N6O11/c1-10-11-12-13-14-15-16-17-18-19-20-21-32(54)25-37(55)46-33(22-27(2)3)41(57)51-39-31(9)62-45(61)35(24-29(6)7)48-40(56)34(23-28(4)5)47-43(59)38(30(8)53)50-42(58)36(26-52)49-44(39)60/h27-36,38-39,52-54H,10-26H2,1-9H3,(H,46,55)(H,47,59)(H,48,56)(H,49,60)(H,50,58)(H,51,57)

> <INCHI_KEY>
KCWYZDWFWWWFPP-UHFFFAOYSA-N

> <FORMULA>
C45H82N6O11

> <MOLECULAR_WEIGHT>
883.182

> <EXACT_MASS>
882.604157484

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
100.22924509432514

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-N-(3-methyl-1-{[5,8,11,14-tetrahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}butyl)hexadecanimidic acid

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
7.263155932906851

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.00029281321575

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8706743267691013

> <JCHEM_PKA_STRONGEST_BASIC>
4.76851993106326

> <JCHEM_POLAR_SURFACE_AREA>
282.53

> <JCHEM_REFRACTIVITY>
236.5110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-N-(3-methyl-1-{[5,8,11,14-tetrahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}butyl)hexadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -17.305  13.505   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.868  14.058   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.670  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.233  13.643   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.036  12.675   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.598  13.228   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.401  12.260   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.963  12.813   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.724  14.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.287  14.888   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.089  13.920   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.652  14.473   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.454  13.505   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.017  14.058   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.777  15.579   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.181  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.618  13.643   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.858  15.164   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       2.816  12.675   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.253  13.228   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.451  12.260   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.211  10.739   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.409   9.771   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.774  10.186   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.492  14.750   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.295  15.718   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       5.930  15.303   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       6.169  16.824   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.732  16.271   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.644  15.181   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       3.534  17.239   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.774  18.760   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.576  19.728   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.139  19.175   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.211  19.313   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.409  18.345   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0       5.451  20.835   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       6.888  21.388   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.690  22.356   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.253  21.803   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.930  23.877   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.127  22.909   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.727  24.396   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0       8.565  23.462   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       9.762  22.494   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.199  23.047   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.439  24.569   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.241  25.537   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.876  25.122   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.523  20.973   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.085  20.420   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      10.720  20.005   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      10.481  18.484   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.678  17.515   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.116  18.069   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.355  19.590   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.313  17.101   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.044  17.930   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       7.846  18.898   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       8.804  16.409   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       7.367  15.856   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.127  14.335   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   61                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   38   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   53   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   28   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  124    0
END

View in JSmol

Synonyms

Value	Source
3-Hydroxy-N-(3-methyl-1-{[5,8,11,14-tetrahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}butyl)hexadecanimidate	Generator

Chemical Formula

C₄₅H₈₂N₆O₁₁

Average Mass

883.1820 Da

Monoisotopic Mass

882.60416 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(O)CC(O)=NC(CC(C)C)C(O)=NC1C(C)OC(=O)C(CC(C)C)N=C(O)C(CC(C)C)N=C(O)C(N=C(O)C(CO)N=C1O)C(C)O

InChI Identifier

InChI=1S/C45H82N6O11/c1-10-11-12-13-14-15-16-17-18-19-20-21-32(54)25-37(55)46-33(22-27(2)3)41(57)51-39-31(9)62-45(61)35(24-29(6)7)48-40(56)34(23-28(4)5)47-43(59)38(30(8)53)50-42(58)36(26-52)49-44(39)60/h27-36,38-39,52-54H,10-26H2,1-9H3,(H,46,55)(H,47,59)(H,48,56)(H,49,60)(H,50,58)(H,51,57)

InChI Key

KCWYZDWFWWWFPP-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
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Cyclic carboximidic acid
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	4	ALOGPS
logS	-5	ALOGPS

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

162865160

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-hydroxy-n-(3-methyl-1-{[5,8,11,14-tetrahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}butyl)hexadecanimidic acid (NP0147655)

MOL for NP0147655 (3-hydroxy-n-(3-methyl-1-{[5,8,11,14-tetrahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}butyl)hexadecanimidic acid)

3D MOL for NP0147655 (3-hydroxy-n-(3-methyl-1-{[5,8,11,14-tetrahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}butyl)hexadecanimidic acid)

3D SDF for NP0147655 (3-hydroxy-n-(3-methyl-1-{[5,8,11,14-tetrahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}butyl)hexadecanimidic acid)

3D-SDF for NP0147655 (3-hydroxy-n-(3-methyl-1-{[5,8,11,14-tetrahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}butyl)hexadecanimidic acid)

PDB for NP0147655 (3-hydroxy-n-(3-methyl-1-{[5,8,11,14-tetrahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}butyl)hexadecanimidic acid)

3D PDB for NP0147655 (3-hydroxy-n-(3-methyl-1-{[5,8,11,14-tetrahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}butyl)hexadecanimidic acid)

SMILES for NP0147655 (3-hydroxy-n-(3-methyl-1-{[5,8,11,14-tetrahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}butyl)hexadecanimidic acid)

INCHI for NP0147655 (3-hydroxy-n-(3-methyl-1-{[5,8,11,14-tetrahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}butyl)hexadecanimidic acid)

Structure for NP0147655 (3-hydroxy-n-(3-methyl-1-{[5,8,11,14-tetrahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}butyl)hexadecanimidic acid)

3D Structure for NP0147655 (3-hydroxy-n-(3-methyl-1-{[5,8,11,14-tetrahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}butyl)hexadecanimidic acid)