NP-MRD: Showing NP-Card for (1r,12s,13r,14s,17r,18e,21s,23s,25s,27r)-1,14-dihydroxy-12-[(1e)-1-[(1r,3r,4r)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone (NP0265997)

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Record Information

Version

2.0

Created at

2022-09-08 10:11:22 UTC

Updated at

2022-09-08 10:11:22 UTC

NP-MRD ID

NP0265997

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,12s,13r,14s,17r,18e,21s,23s,25s,27r)-1,14-dihydroxy-12-[(1e)-1-[(1r,3r,4r)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone

Description

(1R,12S,13R,14S,17R,18E,21S,23S,25S,27R)-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]Octacos-18-ene-2,3,10,16-tetrone belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. (1r,12s,13r,14s,17r,18e,21s,23s,25s,27r)-1,14-dihydroxy-12-[(1e)-1-[(1r,3r,4r)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone is found in Streptomyces hygroscopicus. Based on a literature review very few articles have been published on (1R,12S,13R,14S,17R,18E,21S,23S,25S,27R)-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]Octacos-18-ene-2,3,10,16-tetrone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082212112D          

 55 58  0  0  1  0            999 V2000
   -0.2968   -0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0632   -0.8152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3214    0.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005    0.8099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1970    0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681    0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5738    0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    1.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9240    0.1202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2531   -3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2236   -3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 24 32  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
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  3 49  1  0  0  0  0
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M  END

     RDKit          3D

122125  0  0  0  0  0  0  0  0999 V2000
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    1.7898   -0.1804    0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546    1.5737   -1.0504 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309082212112D          

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  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
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 29 32  1  0  0  0  0
 24 32  1  0  0  0  0
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 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
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 36 41  1  0  0  0  0
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 42 43  2  0  0  0  0
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  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  6  0  0  0
 51 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 46 54  1  0  0  0  0
 54 55  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0265997

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)C2CCCCN2C(=O)C(=O)[C@]2(O)OC([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](C)C(=O)C[C@H](O)[C@H]1C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C42H67NO12/c1-23-16-24(2)18-35(52-8)38-36(53-9)20-27(5)42(50,55-38)39(47)40(48)43-15-11-10-12-30(43)41(49)54-37(28(6)33(46)22-32(45)25(3)17-23)26(4)19-29-13-14-31(44)34(21-29)51-7/h17,19,24-25,27-31,33-38,44,46,50H,10-16,18,20-22H2,1-9H3/b23-17+,26-19+/t24-,25+,27+,28+,29-,30?,31+,33-,34+,35-,36-,37+,38?,42+/m0/s1

> <INCHI_KEY>
UBQBKOBGHRTZRG-OIYLDFRISA-N

> <FORMULA>
C42H67NO12

> <MOLECULAR_WEIGHT>
777.993

> <EXACT_MASS>
777.466326601

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
84.28489696574957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,12S,13R,14S,17R,18E,21S,23S,25S,27R)-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone

> <JCHEM_LOGP>
5.0089708496666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.063837641020982

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.955599808202622

> <JCHEM_PKA_STRONGEST_BASIC>
-2.937081355236784

> <JCHEM_POLAR_SURFACE_AREA>
178.35999999999999

> <JCHEM_REFRACTIVITY>
206.3742

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,12S,13R,14S,17R,18E,21S,23S,25S,27R)-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone

> <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      -0.554  -0.704   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.479  -1.846   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.985  -1.522   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.467   0.093   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.868   1.512   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.368   1.861   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.032   2.520   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.350   1.724   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.047   0.214   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.017   1.971   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.026   0.807   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.521  -0.649   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.538   1.098   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.042   2.553   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.546  -0.067   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.058   0.224   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.562   1.680   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.066  -0.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.579  -0.649   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.975  -2.680   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.075  -2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.338  -1.223   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.083  -3.268   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.595  -2.977   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.099  -1.522   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.611  -1.231   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.619  -2.395   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      20.132  -2.104   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.115  -3.850   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      19.124  -5.014   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      18.619  -6.469   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.603  -4.141   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.285  -2.971   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.781  -4.426   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.075  -6.178   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.554  -5.305   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.066  -5.014   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.570  -3.559   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.562  -2.395   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.050  -2.686   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       9.546  -4.141   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       8.034  -4.432   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.530  -5.887   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.026  -3.268   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.530  -1.813   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.513  -3.559   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.521  -4.723   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.505  -2.395   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.993  -2.686   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.489  -4.141   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.977  -4.432   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.472  -5.887   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.497  -5.305   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.009  -5.014   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.017  -6.178   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   33                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   24                                                       
CONECT   33   20   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48   54                                             
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48    3   50                                                  
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50   54                                                       
CONECT   54   53   46   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₇NO₁₂

Average Mass

777.9930 Da

Monoisotopic Mass

777.46633 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)C2CCCCN2C(=O)C(=O)[C@]2(O)OC([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](C)C(=O)C[C@H](O)[C@H]1C)OC

InChI Identifier

InChI=1S/C42H67NO12/c1-23-16-24(2)18-35(52-8)38-36(53-9)20-27(5)42(50,55-38)39(47)40(48)43-15-11-10-12-30(43)41(49)54-37(28(6)33(46)22-32(45)25(3)17-23)26(4)19-29-13-14-31(44)34(21-29)51-7/h17,19,24-25,27-31,33-38,44,46,50H,10-16,18,20-22H2,1-9H3/b23-17+,26-19+/t24-,25+,27+,28+,29-,30?,31+,33-,34+,35-,36-,37+,38?,42+/m0/s1

InChI Key

UBQBKOBGHRTZRG-OIYLDFRISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces hygroscopicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolide lactams

Sub Class

Not Available

Direct Parent

Macrolide lactams

Alternative Parents

Substituents

Macrolide lactam
Macrolide
Alpha-amino acid ester
Alpha-amino acid or derivatives
Cyclohexanol
Piperidine
Oxane
Tertiary carboxylic acid amide
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Lactone
Lactam
Ketone
Hemiacetal
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	5.01	ChemAxon
pKa (Strongest Acidic)	9.96	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	178.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	206.37 m³·mol⁻¹	ChemAxon
Polarizability	84.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163020733

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,12s,13r,14s,17r,18e,21s,23s,25s,27r)-1,14-dihydroxy-12-[(1e)-1-[(1r,3r,4r)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone (NP0265997)

MOL for NP0265997 ((1r,12s,13r,14s,17r,18e,21s,23s,25s,27r)-1,14-dihydroxy-12-[(1e)-1-[(1r,3r,4r)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone)

3D MOL for NP0265997 ((1r,12s,13r,14s,17r,18e,21s,23s,25s,27r)-1,14-dihydroxy-12-[(1e)-1-[(1r,3r,4r)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone)

3D SDF for NP0265997 ((1r,12s,13r,14s,17r,18e,21s,23s,25s,27r)-1,14-dihydroxy-12-[(1e)-1-[(1r,3r,4r)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone)

3D-SDF for NP0265997 ((1r,12s,13r,14s,17r,18e,21s,23s,25s,27r)-1,14-dihydroxy-12-[(1e)-1-[(1r,3r,4r)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone)

PDB for NP0265997 ((1r,12s,13r,14s,17r,18e,21s,23s,25s,27r)-1,14-dihydroxy-12-[(1e)-1-[(1r,3r,4r)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone)

3D PDB for NP0265997 ((1r,12s,13r,14s,17r,18e,21s,23s,25s,27r)-1,14-dihydroxy-12-[(1e)-1-[(1r,3r,4r)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone)

SMILES for NP0265997 ((1r,12s,13r,14s,17r,18e,21s,23s,25s,27r)-1,14-dihydroxy-12-[(1e)-1-[(1r,3r,4r)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone)

INCHI for NP0265997 ((1r,12s,13r,14s,17r,18e,21s,23s,25s,27r)-1,14-dihydroxy-12-[(1e)-1-[(1r,3r,4r)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone)

Structure for NP0265997 ((1r,12s,13r,14s,17r,18e,21s,23s,25s,27r)-1,14-dihydroxy-12-[(1e)-1-[(1r,3r,4r)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone)

3D Structure for NP0265997 ((1r,12s,13r,14s,17r,18e,21s,23s,25s,27r)-1,14-dihydroxy-12-[(1e)-1-[(1r,3r,4r)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone)