NP-MRD: Showing NP-Card for (4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid (NP0120361)

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Record Information

Version

2.0

Created at

2022-05-12 07:32:23 UTC

Updated at

2022-05-12 07:32:23 UTC

NP-MRD ID

NP0120361

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Description

(4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]Heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid 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 (4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]Heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652303102017012D          

 90 94  0  0  1  0            999 V2000
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 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 17 15  1  0  0  0  0
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M  END

     RDKit          3D

149153  0  0  0  0  0  0  0  0999 V2000
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   -1.8058    5.9229   -2.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652303102017012D          

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    8.0448    0.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1812   -3.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2625    2.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9213    1.6570    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    0.1967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780    3.9771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255   -3.5340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927    0.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7788    2.1437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    1.6831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    1.6726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634   -5.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7436    1.5089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855   -3.4475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1928   -1.1878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -1.3159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1619    1.3347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995   -3.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470    0.7162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6036    2.6501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -1.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052    2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    2.3597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  2  0  0  0  0
 19 16  1  0  0  0  0
 20 12  1  0  0  0  0
 28  1  1  0  0  0  0
 28 14  1  0  0  0  0
 28 21  1  0  0  0  0
 29  2  1  0  0  0  0
 29 22  1  0  0  0  0
 30  3  1  0  0  0  0
 30 23  1  0  0  0  0
 31  4  1  0  0  0  0
 31 24  2  0  0  0  0
 32  5  1  0  0  0  0
 32 21  1  0  0  0  0
 33  6  1  0  0  0  0
 33 22  2  0  0  0  0
 34  7  1  0  0  0  0
 34 15  1  0  0  0  0
 35 16  1  0  0  0  0
 35 23  1  0  0  0  0
 35 25  1  0  0  0  0
 36 17  1  0  0  0  0
 36 26  1  0  0  0  0
 37 13  1  0  0  0  0
 38 27  1  0  0  0  0
 38 29  1  0  0  0  0
 39 18  1  0  0  0  0
 40 19  1  0  0  0  0
 41 26  1  0  0  0  0
 41 31  1  0  0  0  0
 42 27  1  0  0  0  0
 42 30  1  0  0  0  0
 43 25  1  0  0  0  0
 43 40  1  0  0  0  0
 44 24  1  0  0  0  0
 44 39  1  0  0  0  0
 45 32  1  0  0  0  0
 46 33  1  0  0  0  0
 47 45  1  0  0  0  0
 47 46  1  0  0  0  0
 49 48  1  0  0  0  0
 50 37  1  0  0  0  0
 51 34  1  0  0  0  0
 51 48  1  0  0  0  0
 52 20  1  0  0  0  0
 52 37  1  0  0  0  0
 52 49  1  0  0  0  0
 53 38  2  0  0  0  0
 54 45  2  0  0  0  0
 55 46  1  0  0  0  0
 56 48  2  0  0  0  0
 57 49  2  0  0  0  0
 58 50  2  0  0  0  0
 51 59  1  6  0  0  0
 63  8  1  0  0  0  0
 63 41  1  0  0  0  0
 64  9  1  0  0  0  0
 64 43  1  0  0  0  0
 65 10  1  0  0  0  0
 65 47  1  0  0  0  0
 66 39  1  0  0  0  0
 66 44  1  0  0  0  0
 67 42  1  0  0  0  0
 67 50  1  0  0  0  0
 68 36  1  0  0  0  0
 68 51  1  0  0  0  0
 69 40  1  0  0  0  0
 70 60  1  0  0  0  0
 70 61  2  0  0  0  0
 70 62  2  0  0  0  0
 70 69  1  0  0  0  0
 71 14  1  0  0  0  0
 72 18  1  0  0  0  0
 73 22  1  0  0  0  0
 74 24  1  0  0  0  0
 75 28  1  0  0  0  0
 76 29  1  0  0  0  0
 77 30  1  0  0  0  0
 78 32  1  0  0  0  0
 79 34  1  0  0  0  0
 80 35  1  0  0  0  0
 81 36  1  0  0  0  0
 82 37  1  0  0  0  0
 83 39  1  0  0  0  0
 84 40  1  0  0  0  0
 85 41  1  0  0  0  0
 86 42  1  0  0  0  0
 87 43  1  0  0  0  0
 88 44  1  0  0  0  0
 89 46  1  0  0  0  0
 90 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0120361

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C1=C([H])\C([H])(C)CC([H])(C)C(=O)C([H])(OC)C([H])(O)\C(C)=C([H])/C([H])(C)C(=O)CC([H])(OC(=O)C2([H])CCCCN2C(=O)C(=O)[C@]2(O)OC([H])(CCC2([H])C)CC([H])(OC)\C(C)=C([H])/C2([H])OC12[H])C([H])(C)CC1([H])CCC([H])(OS(O)(=O)=O)C([H])(C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C51H79NO17S/c1-28-14-18-39-44(66-39)24-31(4)41(63-8)26-36-17-15-34(7)51(59,68-36)48(56)49(57)52-20-12-11-13-37(52)50(58)67-42(30(3)23-35-16-19-40(43(25-35)64-9)69-70(60,61)62)27-38(53)29(2)22-33(6)46(55)47(65-10)45(54)32(5)21-28/h14,18,22,24,28-30,32,34-37,39-44,46-47,55,59H,11-13,15-17,19-21,23,25-27H2,1-10H3,(H,60,61,62)/b18-14-,31-24-,33-22-/t28?,29?,30?,32?,34?,35?,36?,37?,39?,40?,41?,42?,43?,44?,46?,47?,51-/m1/s1

> <INCHI_KEY>
XTRFTZCQEPQFEB-UUHZDZFISA-N

> <FORMULA>
C51H79NO17S

> <MOLECULAR_WEIGHT>
1010.24

> <EXACT_MASS>
1009.506871262

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
108.21613313664145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0^{4,9}.0^{26,28}]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
5.419796052371031

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.963752848829795

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4877429391679655

> <JCHEM_PKA_STRONGEST_BASIC>
-3.051992225199805

> <JCHEM_POLAR_SURFACE_AREA>
251.3299999999999

> <JCHEM_REFRACTIVITY>
258.75130000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0^{4,9}.0^{26,28}]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      -0.099   2.183   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.316   6.675   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.177   4.069   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.929  -7.854   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.921   5.311   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.761   7.786   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.992  -9.168   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.025  -8.957   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.848   6.475   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.061   8.479   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.418  -3.528   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.880  -4.971   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.438  -2.341   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.965   0.152   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.400  -9.799   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.867   1.288   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.922  -9.367   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.915  -1.387   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.285   1.890   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.362  -5.227   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.034   3.021   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.140   5.954   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.220   1.613   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.692  -5.574   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.825   3.743   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.640  -7.831   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.821   3.283   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.343   1.645   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.551   5.338   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.990   2.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.833  -6.608   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.005   4.216   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.629   6.251   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.514  -8.736   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.637   2.215   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.558  -7.871   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.919  -2.596   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.798   4.434   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.198  -2.901   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.472   3.418   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.170  -7.372   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.572   1.939   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.243   4.345   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.800  -4.319   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.210   5.175   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.089   6.217   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.593   5.853   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.451  -6.416   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.545  -5.333   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.134  -1.071   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.150  -7.239   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      14.381  -4.039   0.000  0.00  0.00           N+0
HETATM   53  O   UNK     0      13.832   5.575   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       3.387   6.477   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       6.889   7.744   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      13.410  -7.621   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      14.741  -6.303   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      16.674  -1.121   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      12.577  -7.816   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      25.047   4.323   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      23.193   1.863   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      25.350   2.166   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.555  -8.784   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      20.430   5.874   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       5.069   7.301   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       0.271  -4.131   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      15.017   0.464   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       9.672  -6.807   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      22.890   4.020   0.000  0.00  0.00           O+0
HETATM   70  S   UNK     0      24.120   3.093   0.000  0.00  0.00           S+0
HETATM   71  H   UNK     0      -0.560   0.367   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.620  -1.505   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.599   7.424   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.541  -6.597   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.786   1.106   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.787   4.002   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      17.407   3.142   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.089   3.122   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      11.878 -10.232   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      20.055   2.817   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.000  -6.435   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      13.427  -2.217   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.673  -2.456   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      22.702   2.491   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.786  -5.961   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      13.154   1.337   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      21.660   4.947   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.144  -3.567   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.290   4.690   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.117   4.405   0.000  0.00  0.00           H+0
CONECT    1   28                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5   32                                                            
CONECT    6   33                                                            
CONECT    7   34                                                            
CONECT    8   63                                                            
CONECT    9   64                                                            
CONECT   10   65                                                            
CONECT   11   12   13                                                       
CONECT   12   11   20                                                       
CONECT   13   11   37                                                       
CONECT   14   18   28   71                                                  
CONECT   15   17   34                                                       
CONECT   16   19   35                                                       
CONECT   17   15   36                                                       
CONECT   18   14   39   72                                                  
CONECT   19   16   40                                                       
CONECT   20   12   52                                                       
CONECT   21   28   32                                                       
CONECT   22   29   33   73                                                  
CONECT   23   30   35                                                       
CONECT   24   31   44   74                                                  
CONECT   25   35   43                                                       
CONECT   26   36   41                                                       
CONECT   27   38   42                                                       
CONECT   28    1   14   21   75                                             
CONECT   29    2   22   38   76                                             
CONECT   30    3   23   42   77                                             
CONECT   31    4   24   41                                                  
CONECT   32    5   21   45   78                                             
CONECT   33    6   22   46                                                  
CONECT   34    7   15   51   79                                             
CONECT   35   16   23   25   80                                             
CONECT   36   17   26   68   81                                             
CONECT   37   13   50   52   82                                             
CONECT   38   27   29   53                                                  
CONECT   39   18   44   66   83                                             
CONECT   40   19   43   69   84                                             
CONECT   41   26   31   63   85                                             
CONECT   42   27   30   67   86                                             
CONECT   43   25   40   64   87                                             
CONECT   44   24   39   66   88                                             
CONECT   45   32   47   54                                                  
CONECT   46   33   47   55   89                                             
CONECT   47   45   46   65   90                                             
CONECT   48   49   51   56                                                  
CONECT   49   48   52   57                                                  
CONECT   50   37   58   67                                                  
CONECT   51   34   48   59   68                                             
CONECT   52   20   37   49                                                  
CONECT   53   38                                                            
CONECT   54   45                                                            
CONECT   55   46                                                            
CONECT   56   48                                                            
CONECT   57   49                                                            
CONECT   58   50                                                            
CONECT   59   51                                                            
CONECT   60   70                                                            
CONECT   61   70                                                            
CONECT   62   70                                                            
CONECT   63    8   41                                                       
CONECT   64    9   43                                                       
CONECT   65   10   47                                                       
CONECT   66   39   44                                                       
CONECT   67   42   50                                                       
CONECT   68   36   51                                                       
CONECT   69   40   70                                                       
CONECT   70   60   61   62   69                                             
CONECT   71   14                                                            
CONECT   72   18                                                            
CONECT   73   22                                                            
CONECT   74   24                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   32                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   44                                                            
CONECT   89   46                                                            
CONECT   90   47                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  188    0
END

View in JSmol

Synonyms

Value	Source
(4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonate	Generator
(4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulphonate	Generator
(4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulphonic acid	Generator

Chemical Formula

C₅₁H₇₉NO₁₇S

Average Mass

1010.2400 Da

Monoisotopic Mass

1009.50687 Da

IUPAC Name

(4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0^{4,9}.0^{26,28}]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C1=C([H])\C([H])(C)CC([H])(C)C(=O)C([H])(OC)C([H])(O)\C(C)=C([H])/C([H])(C)C(=O)CC([H])(OC(=O)C2([H])CCCCN2C(=O)C(=O)[C@]2(O)OC([H])(CCC2([H])C)CC([H])(OC)\C(C)=C([H])/C2([H])OC12[H])C([H])(C)CC1([H])CCC([H])(OS(O)(=O)=O)C([H])(C1)OC

InChI Identifier

InChI=1S/C51H79NO17S/c1-28-14-18-39-44(66-39)24-31(4)41(63-8)26-36-17-15-34(7)51(59,68-36)48(56)49(57)52-20-12-11-13-37(52)50(58)67-42(30(3)23-35-16-19-40(43(25-35)64-9)69-70(60,61)62)27-38(53)29(2)22-33(6)46(55)47(65-10)45(54)32(5)21-28/h14,18,22,24,28-30,32,34-37,39-44,46-47,55,59H,11-13,15-17,19-21,23,25-27H2,1-10H3,(H,60,61,62)/b18-14-,31-24-,33-22-/t28?,29?,30?,32?,34?,35?,36?,37?,39?,40?,41?,42?,43?,44?,46?,47?,51-/m1/s1

InChI Key

XTRFTZCQEPQFEB-UUHZDZFISA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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
Alpha-amino acid ester
Macrolide
Alpha-amino acid or derivatives
Oxane
Piperidine
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Tertiary carboxylic acid amide
Cyclic ketone
Lactone
Secondary alcohol
Lactam
Ketone
Hemiacetal
Carboxylic acid ester
Carboxamide group
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
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	2.34	ALOGPS
logP	5.42	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	251.33 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	258.75 m³·mol⁻¹	ChemAxon
Polarizability	108.22 Å³	ChemAxon
Number of Rings	5	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

HMDB0127704

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

131834040

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid (NP0120361)

MOL for NP0120361 ((4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid)

3D MOL for NP0120361 ((4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid)

3D SDF for NP0120361 ((4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid)

3D-SDF for NP0120361 ((4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid)

PDB for NP0120361 ((4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid)

3D PDB for NP0120361 ((4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid)

SMILES for NP0120361 ((4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid)

INCHI for NP0120361 ((4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid)

Structure for NP0120361 ((4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid)

3D Structure for NP0120361 ((4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid)