NP-MRD: Showing NP-Card for n-(1-oxo-1-{[(6e,8e,10e,16z)-3,15,24,28-tetrahydroxy-5-methoxy-14,16-dimethyl-22-thia-2,25-diazatricyclo[18.7.1.0²¹,²⁶]octacosa-1(27),2,6,8,10,16,20(28),21(26),24-nonaen-13-yl]oxy}propan-2-yl)cyclohex-1-ene-1-carboximidic acid (NP0145749)

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Record Information

Version

2.0

Created at

2022-09-02 01:00:18 UTC

Updated at

2022-09-02 01:00:18 UTC

NP-MRD ID

NP0145749

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1-oxo-1-{[(6e,8e,10e,16z)-3,15,24,28-tetrahydroxy-5-methoxy-14,16-dimethyl-22-thia-2,25-diazatricyclo[18.7.1.0²¹,²⁶]octacosa-1(27),2,6,8,10,16,20(28),21(26),24-nonaen-13-yl]oxy}propan-2-yl)cyclohex-1-ene-1-carboximidic acid

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022203002D          

 50 53  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 34 90  1  0
 34 91  1  0
 33 88  1  0
 33 89  1  0
 32 87  1  0
 31 84  1  0
 31 85  1  0
 31 86  1  0
 28 82  1  6
 29 83  1  0
 26 78  1  6
 27 79  1  0
 27 80  1  0
 27 81  1  0
 11 63  1  1
 10 61  1  0
 10 62  1  0
  9 60  1  0
  8 59  1  0
  7 58  1  0
  6 57  1  0
  5 56  1  0
  4 55  1  0
 15 64  1  6
 16 65  1  0
 16 66  1  0
 16 67  1  0
 19 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 37 92  1  0
M  END


  Mrv1652309022203002D          

 50 53  0  0  0  0            999 V2000
    7.2771   -6.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705   -6.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484   -6.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275   -6.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9087   -5.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7437   -5.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3254   -4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4228   -4.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8392   -3.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5232   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340   -2.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426   -1.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628   -2.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   -3.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9714   -1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9597   -1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6916   -2.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7033   -3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9948   -3.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4236   -3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1321   -3.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8523   -3.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8640   -4.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1555   -4.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4352   -4.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392   -1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960   -0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231   -0.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790   -0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415   -0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210   -0.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092   -1.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926   -2.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825   -3.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -4.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -3.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -2.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307   -2.5760    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -3.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108   -4.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -4.2259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641   -4.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510   -4.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5200   -4.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2415   -5.6726    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 40 46  1  0  0  0  0
 47 38  1  4  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  3 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0145749

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(O)=NC2=CC3=C(SCC(O)=N3)C(CC\C=C(C)/C(O)C(C)C(C\C=C\C=C/C=C\1)OC(=O)C(C)N=C(O)C1=CCCCC1)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C38H49N3O8S/c1-23-14-13-18-28-35(45)29(21-30-36(28)50-22-33(43)41-30)40-32(42)20-27(48-4)17-11-6-5-7-12-19-31(24(2)34(23)44)49-38(47)25(3)39-37(46)26-15-9-8-10-16-26/h5-7,11-12,14-15,17,21,24-25,27,31,34,44-45H,8-10,13,16,18-20,22H2,1-4H3,(H,39,46)(H,40,42)(H,41,43)/b6-5-,12-7+,17-11-,23-14-

> <INCHI_KEY>
NVTIRGZIENXFCP-CRIUWXHSSA-N

> <FORMULA>
C38H49N3O8S

> <MOLECULAR_WEIGHT>
707.88

> <EXACT_MASS>
707.324036724

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
75.02875207345575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-oxo-1-{[(6E,8E,10E,16Z)-3,15,24,28-tetrahydroxy-5-methoxy-14,16-dimethyl-22-thia-2,25-diazatricyclo[18.7.1.0^{21,26}]octacosa-1(27),2,6,8,10,16,20(28),21(26),24-nonaen-13-yl]oxy}propan-2-yl)cyclohex-1-ene-1-carboximidic acid

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
7.533099865654303

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.908390933650572

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.977011876927032

> <JCHEM_PKA_STRONGEST_BASIC>
2.1593527847660883

> <JCHEM_POLAR_SURFACE_AREA>
173.76000000000002

> <JCHEM_REFRACTIVITY>
204.7690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-oxo-1-{[(6E,8E,10E,16Z)-3,15,24,28-tetrahydroxy-5-methoxy-14,16-dimethyl-22-thia-2,25-diazatricyclo[18.7.1.0^{21,26}]octacosa-1(27),2,6,8,10,16,20(28),21(26),24-nonaen-13-yl]oxy}propan-2-yl)cyclohex-1-ene-1-carboximidic 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      13.584 -11.916   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.265 -12.711   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.917 -11.966   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.571 -11.793   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.030 -10.784   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.588 -10.428   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.674  -9.288   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.856  -7.713   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.767  -6.603   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.177  -5.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.890  -4.321   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.213  -3.532   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.557  -4.283   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.579  -5.823   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.880  -3.495   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.858  -1.955   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      16.224  -4.246   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      16.246  -5.786   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.924  -6.574   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      17.591  -6.537   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.913  -5.748   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.258  -6.499   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.280  -8.039   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.957  -8.827   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.612  -8.076   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.754  -2.771   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.207  -2.260   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.886  -1.473   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.057  -0.473   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.734  -0.409   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.222   1.051   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.171  -0.568   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.013  -1.644   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.430  -3.132   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.329  -4.737   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.671  -5.570   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.013  -4.815   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.687  -7.122   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.336  -7.898   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.987  -7.129   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.998  -5.589   0.000  0.00  0.00           C+0
HETATM   42  S   UNK     0       2.671  -4.809   0.000  0.00  0.00           S+0
HETATM   43  C   UNK     0       1.331  -5.568   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.319  -7.108   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.020  -7.868   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0       2.647  -7.888   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0       7.960  -8.057   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       9.055  -9.180   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.304  -8.278   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.784 -10.589   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
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   26                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   11   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   35   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   40                                                       
CONECT   47   38   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    3                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₉N₃O₈S

Average Mass

707.8800 Da

Monoisotopic Mass

707.32404 Da

IUPAC Name

N-(1-oxo-1-{[(6E,8E,10E,16Z)-3,15,24,28-tetrahydroxy-5-methoxy-14,16-dimethyl-22-thia-2,25-diazatricyclo[18.7.1.0^{21,26}]octacosa-1(27),2,6,8,10,16,20(28),21(26),24-nonaen-13-yl]oxy}propan-2-yl)cyclohex-1-ene-1-carboximidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(O)=NC2=CC3=C(SCC(O)=N3)C(CC\C=C(C)/C(O)C(C)C(C\C=C\C=C/C=C\1)OC(=O)C(C)N=C(O)C1=CCCCC1)=C2O

InChI Identifier

InChI=1S/C38H49N3O8S/c1-23-14-13-18-28-35(45)29(21-30-36(28)50-22-33(43)41-30)40-32(42)20-27(48-4)17-11-6-5-7-12-19-31(24(2)34(23)44)49-38(47)25(3)39-37(46)26-15-9-8-10-16-26/h5-7,11-12,14-15,17,21,24-25,27,31,34,44-45H,8-10,13,16,18-20,22H2,1-4H3,(H,39,46)(H,40,42)(H,41,43)/b6-5-,12-7+,17-11-,23-14-

InChI Key

NVTIRGZIENXFCP-CRIUWXHSSA-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

Classification

Not classified

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	5.1	ALOGPS
logP	7.53	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	3.98	ChemAxon
pKa (Strongest Basic)	2.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	173.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	204.77 m³·mol⁻¹	ChemAxon
Polarizability	75.03 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	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(1-oxo-1-{[(6e,8e,10e,16z)-3,15,24,28-tetrahydroxy-5-methoxy-14,16-dimethyl-22-thia-2,25-diazatricyclo[18.7.1.0²¹,²⁶]octacosa-1(27),2,6,8,10,16,20(28),21(26),24-nonaen-13-yl]oxy}propan-2-yl)cyclohex-1-ene-1-carboximidic acid (NP0145749)

MOL for NP0145749 (n-(1-oxo-1-{[(6e,8e,10e,16z)-3,15,24,28-tetrahydroxy-5-methoxy-14,16-dimethyl-22-thia-2,25-diazatricyclo[18.7.1.0²¹,²⁶]octacosa-1(27),2,6,8,10,16,20(28),21(26),24-nonaen-13-yl]oxy}propan-2-yl)cyclohex-1-ene-1-carboximidic acid)

3D MOL for NP0145749 (n-(1-oxo-1-{[(6e,8e,10e,16z)-3,15,24,28-tetrahydroxy-5-methoxy-14,16-dimethyl-22-thia-2,25-diazatricyclo[18.7.1.0²¹,²⁶]octacosa-1(27),2,6,8,10,16,20(28),21(26),24-nonaen-13-yl]oxy}propan-2-yl)cyclohex-1-ene-1-carboximidic acid)

3D SDF for NP0145749 (n-(1-oxo-1-{[(6e,8e,10e,16z)-3,15,24,28-tetrahydroxy-5-methoxy-14,16-dimethyl-22-thia-2,25-diazatricyclo[18.7.1.0²¹,²⁶]octacosa-1(27),2,6,8,10,16,20(28),21(26),24-nonaen-13-yl]oxy}propan-2-yl)cyclohex-1-ene-1-carboximidic acid)

3D-SDF for NP0145749 (n-(1-oxo-1-{[(6e,8e,10e,16z)-3,15,24,28-tetrahydroxy-5-methoxy-14,16-dimethyl-22-thia-2,25-diazatricyclo[18.7.1.0²¹,²⁶]octacosa-1(27),2,6,8,10,16,20(28),21(26),24-nonaen-13-yl]oxy}propan-2-yl)cyclohex-1-ene-1-carboximidic acid)

PDB for NP0145749 (n-(1-oxo-1-{[(6e,8e,10e,16z)-3,15,24,28-tetrahydroxy-5-methoxy-14,16-dimethyl-22-thia-2,25-diazatricyclo[18.7.1.0²¹,²⁶]octacosa-1(27),2,6,8,10,16,20(28),21(26),24-nonaen-13-yl]oxy}propan-2-yl)cyclohex-1-ene-1-carboximidic acid)

3D PDB for NP0145749 (n-(1-oxo-1-{[(6e,8e,10e,16z)-3,15,24,28-tetrahydroxy-5-methoxy-14,16-dimethyl-22-thia-2,25-diazatricyclo[18.7.1.0²¹,²⁶]octacosa-1(27),2,6,8,10,16,20(28),21(26),24-nonaen-13-yl]oxy}propan-2-yl)cyclohex-1-ene-1-carboximidic acid)

SMILES for NP0145749 (n-(1-oxo-1-{[(6e,8e,10e,16z)-3,15,24,28-tetrahydroxy-5-methoxy-14,16-dimethyl-22-thia-2,25-diazatricyclo[18.7.1.0²¹,²⁶]octacosa-1(27),2,6,8,10,16,20(28),21(26),24-nonaen-13-yl]oxy}propan-2-yl)cyclohex-1-ene-1-carboximidic acid)

INCHI for NP0145749 (n-(1-oxo-1-{[(6e,8e,10e,16z)-3,15,24,28-tetrahydroxy-5-methoxy-14,16-dimethyl-22-thia-2,25-diazatricyclo[18.7.1.0²¹,²⁶]octacosa-1(27),2,6,8,10,16,20(28),21(26),24-nonaen-13-yl]oxy}propan-2-yl)cyclohex-1-ene-1-carboximidic acid)

Structure for NP0145749 (n-(1-oxo-1-{[(6e,8e,10e,16z)-3,15,24,28-tetrahydroxy-5-methoxy-14,16-dimethyl-22-thia-2,25-diazatricyclo[18.7.1.0²¹,²⁶]octacosa-1(27),2,6,8,10,16,20(28),21(26),24-nonaen-13-yl]oxy}propan-2-yl)cyclohex-1-ene-1-carboximidic acid)

3D Structure for NP0145749 (n-(1-oxo-1-{[(6e,8e,10e,16z)-3,15,24,28-tetrahydroxy-5-methoxy-14,16-dimethyl-22-thia-2,25-diazatricyclo[18.7.1.0²¹,²⁶]octacosa-1(27),2,6,8,10,16,20(28),21(26),24-nonaen-13-yl]oxy}propan-2-yl)cyclohex-1-ene-1-carboximidic acid)