NP-MRD: Showing NP-Card for n-methyl[(1s)-1-{4-[(2r,3r,4e,6e,8r,9r,10r,11e,13z,15z,17s,18r,19e,22e)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy]carboximidic acid (NP0293219)

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Record Information

Version

2.0

Created at

2022-09-10 01:07:01 UTC

Updated at

2022-09-10 01:07:01 UTC

NP-MRD ID

NP0293219

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-methyl[(1s)-1-{4-[(2r,3r,4e,6e,8r,9r,10r,11e,13z,15z,17s,18r,19e,22e)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy]carboximidic acid

Description

N-methyl[(1S)-1-{4-[(2R,3R,4E,6E,8R,9R,10R,11E,13Z,15Z,17S,18R,19E,22E)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy]carboximidic acid belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on N-methyl[(1S)-1-{4-[(2R,3R,4E,6E,8R,9R,10R,11E,13Z,15Z,17S,18R,19E,22E)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy]carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102203072D          

 51 52  0  0  1  0            999 V2000
   -4.8251    0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106   -0.1997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961    0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961    1.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -0.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -1.0247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9672   -1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961   -1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824   -2.2577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893   -2.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249   -3.1829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9215   -3.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536   -4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -3.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610   -5.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673   -5.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9736   -6.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4543   -8.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527   -8.6267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5678   -9.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777   -9.0204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.5799   -9.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4047   -9.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5337  -10.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1957   -8.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8991   -8.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4975   -9.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2928   -7.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8607   -7.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0533   -6.4003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8737   -6.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0317   -5.5756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8465   -5.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7973   -4.7846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5008   -4.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4792   -3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1989   -4.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5578   -4.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7679   -3.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9656   -3.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2406   -2.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4159   -2.9486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2868   -2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018   -1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498   -1.1017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  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
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 14 48  1  0  0  0  0
 48 49  1  1  0  0  0
 13 50  2  0  0  0  0
 50 51  1  0  0  0  0
 11 51  1  0  0  0  0
M  END

     RDKit          3D

111112  0  0  0  0  0  0  0  0999 V2000
    5.2652   -1.0084    2.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430   -0.4508    1.8313 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303    0.7968    1.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9592   -1.3926   -2.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3196   -0.2542   -0.2848 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6680   -1.0386   -1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2465   -2.9720   -2.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478   -3.3223   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908   -3.3401    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -2.4470    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617   -3.1229   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801   -3.8237   -2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -3.1253   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5751   -3.2797    1.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9153    2.8743    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    2.6578   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884    1.8785    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
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 50111  1  0
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  1 54  1  0
M  END


  Mrv1652309102203072D          

 51 52  0  0  1  0            999 V2000
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   -3.4543   -8.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527   -8.6267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5678   -9.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777   -9.0204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4821   -9.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5799   -9.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4047   -9.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5337  -10.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1957   -8.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8991   -8.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4975   -9.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2928   -7.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8607   -7.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0533   -6.4003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8737   -6.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0317   -5.5756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8465   -5.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7973   -4.7846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5008   -4.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4792   -3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1989   -4.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5578   -4.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7679   -3.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9656   -3.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2406   -2.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4159   -2.9486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2868   -2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018   -1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498   -1.1017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  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
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 14 48  1  0  0  0  0
 48 49  1  1  0  0  0
 13 50  2  0  0  0  0
 50 51  1  0  0  0  0
 11 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293219

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1[C@H](C)[C@H](O)\C=C\C(\C)=C/C(/C)=C\[C@H](C)[C@@H](O)\C=C(C)\C\C=C\C(=O)O[C@H]([C@H](C)\C=C\C=C1/C)C1=CSC(=N1)[C@H](CC(C)C)OC(O)=NC

> <INCHI_IDENTIFIER>
InChI=1S/C41H60N2O7S/c1-25(2)20-36(49-41(47)42-10)40-43-33(24-51-40)39-30(7)16-13-15-29(6)38(48-11)32(9)34(44)19-18-27(4)21-28(5)22-31(8)35(45)23-26(3)14-12-17-37(46)50-39/h12-13,15-19,21-25,30-32,34-36,38-39,44-45H,14,20H2,1-11H3,(H,42,47)/b16-13+,17-12+,19-18+,26-23+,27-21-,28-22-,29-15+/t30-,31+,32-,34-,35+,36+,38+,39-/m1/s1

> <INCHI_KEY>
BYVUBCIRZIXXCV-DPNHFVHGSA-N

> <FORMULA>
C41H60N2O7S

> <MOLECULAR_WEIGHT>
725.0

> <EXACT_MASS>
724.412123454

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
81.90309347131172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methyl[(1S)-1-{4-[(2R,3R,4E,6E,8R,9R,10R,11E,13Z,15Z,17S,18R,19E,22E)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy]carboximidic acid

> <JCHEM_LOGP>
8.24010689137659

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.48339962074855

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9222531918834362

> <JCHEM_PKA_STRONGEST_BASIC>
2.392364132156091

> <JCHEM_POLAR_SURFACE_AREA>
130.70000000000002

> <JCHEM_REFRACTIVITY>
212.13170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl[(1S)-1-{4-[(2R,3R,4E,6E,8R,9R,10R,11E,13Z,15Z,17S,18R,19E,22E)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy]carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.007   0.397   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -7.673  -0.373   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -6.339   0.397   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.339   1.937   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -5.006  -0.373   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.006  -1.913   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.672  -2.683   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.338  -1.913   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.338  -0.373   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.005  -2.683   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.339  -2.683   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -6.500  -4.214   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -8.007  -4.535   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.633  -5.941   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.320  -6.746   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.260  -7.863   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.907  -7.128   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.900  -9.361   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.166 -10.714   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.206 -12.253   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.011 -13.567   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.417 -12.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.448 -15.043   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.565 -16.103   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.660 -17.349   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.918 -16.838   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.367 -18.276   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.416 -17.198   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -11.955 -17.157   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.196 -18.678   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.432 -16.720   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -14.745 -15.915   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -15.862 -16.975   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -15.480 -14.562   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.540 -13.445   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -16.899 -11.947   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -18.431 -12.108   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -16.859 -10.408   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -18.380 -10.167   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -16.422  -8.931   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -17.735  -8.127   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -17.694  -6.587   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -15.305  -7.871   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -14.108  -8.840   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -14.500  -6.558   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -13.003  -6.199   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.649  -5.464   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.110  -5.504   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.869  -3.983   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.777  -3.201   0.000  0.00  0.00           C+0
HETATM   51  S   UNK     0      -7.746  -2.056   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   51                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   50                                                  
CONECT   14   13   15   48                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   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                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   14   49                                                  
CONECT   49   48                                                            
CONECT   50   13   51                                                       
CONECT   51   50   11                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

View in JSmol

Synonyms

Value	Source
N-Methyl[(1S)-1-{4-[(2R,3R,4E,6E,8R,9R,10R,11E,13Z,15Z,17S,18R,19E,22E)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy]carboximidate	Generator

Chemical Formula

C₄₁H₆₀N₂O₇S

Average Mass

725.0000 Da

Monoisotopic Mass

724.41212 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@H](C)[C@H](O)\C=C\C(\C)=C/C(/C)=C\[C@H](C)[C@@H](O)\C=C(C)\C\C=C\C(=O)O[C@H]([C@H](C)\C=C\C=C1/C)C1=CSC(=N1)[C@H](CC(C)C)OC(O)=NC

InChI Identifier

InChI=1S/C41H60N2O7S/c1-25(2)20-36(49-41(47)42-10)40-43-33(24-51-40)39-30(7)16-13-15-29(6)38(48-11)32(9)34(44)19-18-27(4)21-28(5)22-31(8)35(45)23-26(3)14-12-17-37(46)50-39/h12-13,15-19,21-25,30-32,34-36,38-39,44-45H,14,20H2,1-11H3,(H,42,47)/b16-13+,17-12+,19-18+,26-23+,27-21-,28-22-,29-15+/t30-,31+,32-,34-,35+,36+,38+,39-/m1/s1

InChI Key

BYVUBCIRZIXXCV-DPNHFVHGSA-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
2,4-disubstituted 1,3-thiazole
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Thiazole
Azole
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Carboximidic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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

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

163187573

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-methyl[(1s)-1-{4-[(2r,3r,4e,6e,8r,9r,10r,11e,13z,15z,17s,18r,19e,22e)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy]carboximidic acid (NP0293219)

MOL for NP0293219 (n-methyl[(1s)-1-{4-[(2r,3r,4e,6e,8r,9r,10r,11e,13z,15z,17s,18r,19e,22e)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy]carboximidic acid)

3D MOL for NP0293219 (n-methyl[(1s)-1-{4-[(2r,3r,4e,6e,8r,9r,10r,11e,13z,15z,17s,18r,19e,22e)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy]carboximidic acid)

3D SDF for NP0293219 (n-methyl[(1s)-1-{4-[(2r,3r,4e,6e,8r,9r,10r,11e,13z,15z,17s,18r,19e,22e)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy]carboximidic acid)

3D-SDF for NP0293219 (n-methyl[(1s)-1-{4-[(2r,3r,4e,6e,8r,9r,10r,11e,13z,15z,17s,18r,19e,22e)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy]carboximidic acid)

PDB for NP0293219 (n-methyl[(1s)-1-{4-[(2r,3r,4e,6e,8r,9r,10r,11e,13z,15z,17s,18r,19e,22e)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy]carboximidic acid)

3D PDB for NP0293219 (n-methyl[(1s)-1-{4-[(2r,3r,4e,6e,8r,9r,10r,11e,13z,15z,17s,18r,19e,22e)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy]carboximidic acid)

SMILES for NP0293219 (n-methyl[(1s)-1-{4-[(2r,3r,4e,6e,8r,9r,10r,11e,13z,15z,17s,18r,19e,22e)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy]carboximidic acid)

INCHI for NP0293219 (n-methyl[(1s)-1-{4-[(2r,3r,4e,6e,8r,9r,10r,11e,13z,15z,17s,18r,19e,22e)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy]carboximidic acid)

Structure for NP0293219 (n-methyl[(1s)-1-{4-[(2r,3r,4e,6e,8r,9r,10r,11e,13z,15z,17s,18r,19e,22e)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy]carboximidic acid)

3D Structure for NP0293219 (n-methyl[(1s)-1-{4-[(2r,3r,4e,6e,8r,9r,10r,11e,13z,15z,17s,18r,19e,22e)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy]carboximidic acid)