NP-MRD: Showing NP-Card for 14-(4,4-dichloropentyl)-2,5-dihydroxy-18-(2-hydroxypropan-2-yl)-7-isopropyl-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1⁸,¹¹]tricosa-1(21),2,5,8(23),10,19(22)-hexaene-12,16-dione (NP0227162)

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Record Information

Version

2.0

Created at

2022-09-06 06:24:19 UTC

Updated at

2022-09-06 06:24:19 UTC

NP-MRD ID

NP0227162

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-(4,4-dichloropentyl)-2,5-dihydroxy-18-(2-hydroxypropan-2-yl)-7-isopropyl-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1⁸,¹¹]tricosa-1(21),2,5,8(23),10,19(22)-hexaene-12,16-dione

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062208242D          

 43 45  0  0  0  0            999 V2000
    2.6147    2.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132    3.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823    4.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0427    3.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    3.4762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706    3.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4396    3.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691    3.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8986    3.1445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295    2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310    1.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4589    2.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8980    1.4379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4194    0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6900    1.1103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4504   -0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1880   -0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9257   -0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8186   -1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5575    0.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076   -0.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4823   -1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9920   -2.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579   -1.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8579   -1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7749   -2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3737   -0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661   -0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419   -0.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750   -1.9293    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -0.8711    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5945   -0.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635    0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2620    1.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341    0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951    1.4998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737    2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031    1.8274    0.0000 N   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
  2  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  2  0  0  0  0
 39 43  1  0  0  0  0
M  END


  Mrv1652309062208242D          

 43 45  0  0  0  0            999 V2000
    2.6147    2.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132    3.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823    4.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0427    3.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    3.4762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706    3.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4396    3.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691    3.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8986    3.1445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295    2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310    1.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4589    2.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8980    1.4379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4194    0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6900    1.1103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4504   -0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1880   -0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9257   -0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8186   -1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5575    0.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076   -0.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4823   -1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9920   -2.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579   -1.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8579   -1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7749   -2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3737   -0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661   -0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419   -0.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750   -1.9293    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -0.8711    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5945   -0.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635    0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2620    1.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341    0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951    1.4998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737    2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031    1.8274    0.0000 N   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
  2  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  2  0  0  0  0
 39 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227162

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1N=C(O)CN=C(O)C2=CSC(=N2)C(OC(=O)C(C)(C)C(CCCC(C)(Cl)Cl)OC(=O)C2=CSC1=N2)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38Cl2N4O7S2/c1-14(2)19-22-33-16(13-42-22)24(37)40-17(9-8-10-28(7,29)30)26(3,4)25(38)41-20(27(5,6)39)23-32-15(12-43-23)21(36)31-11-18(35)34-19/h12-14,17,19-20,39H,8-11H2,1-7H3,(H,31,36)(H,34,35)

> <INCHI_KEY>
AFYNXSMIBRNBEB-UHFFFAOYSA-N

> <FORMULA>
C28H38Cl2N4O7S2

> <MOLECULAR_WEIGHT>
677.65

> <EXACT_MASS>
676.1558973

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
67.71604859339973

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(4,4-dichloropentyl)-2,5-dihydroxy-18-(2-hydroxypropan-2-yl)-15,15-dimethyl-7-(propan-2-yl)-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1^{8,11}]tricosa-1(21),2,5,8(23),10,19(22)-hexaene-12,16-dione

> <JCHEM_LOGP>
5.570372757120807

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.724169112113274

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4921475883658695

> <JCHEM_PKA_STRONGEST_BASIC>
3.4613249128260364

> <JCHEM_POLAR_SURFACE_AREA>
163.79000000000002

> <JCHEM_REFRACTIVITY>
163.9228

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
14-(4,4-dichloropentyl)-2,5-dihydroxy-18-(2-hydroxypropan-2-yl)-7-isopropyl-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1^{8,11}]tricosa-1(21),2,5,8(23),10,19(22)-hexaene-12,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       4.881   5.569   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.185   6.389   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.127   7.928   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.546   5.669   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.850   6.489   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      10.212   5.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.154   7.309   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.516   6.589   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      12.877   5.870   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      12.935   4.331   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.631   3.511   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.297   3.611   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.790   3.988   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0      16.610   2.684   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0      15.716   1.353   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      14.355   2.073   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      15.774  -0.186   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.151  -0.875   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.528  -1.565   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.461  -2.252   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.841   0.502   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      14.388  -1.144   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.967  -2.625   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.918  -3.836   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.428  -2.683   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.935  -3.059   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.646  -4.207   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.898  -1.237   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.716  -2.225   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.270  -1.696   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.089  -2.684   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.642  -2.155   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.171  -0.709   0.000  0.00  0.00           C+0
HETATM   34 Cl   UNK     0       6.113  -3.601   0.000  0.00  0.00          Cl+0
HETATM   35 Cl   UNK     0       5.196  -1.626   0.000  0.00  0.00          Cl+0
HETATM   36  O   UNK     0      10.443  -0.386   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.385   1.153   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.689   1.972   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.024   1.872   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.530   1.496   0.000  0.00  0.00           C+0
HETATM   41  S   UNK     0       6.711   2.800   0.000  0.00  0.00           S+0
HETATM   42  C   UNK     0       7.604   4.131   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       8.966   3.411   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   42                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18   22                                                  
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   28   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41    4   43                                                  
CONECT   43   42   39                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈Cl₂N₄O₇S₂

Average Mass

677.6500 Da

Monoisotopic Mass

676.15590 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C1N=C(O)CN=C(O)C2=CSC(=N2)C(OC(=O)C(C)(C)C(CCCC(C)(Cl)Cl)OC(=O)C2=CSC1=N2)C(C)(C)O

InChI Identifier

InChI=1S/C28H38Cl2N4O7S2/c1-14(2)19-22-33-16(13-42-22)24(37)40-17(9-8-10-28(7,29)30)26(3,4)25(38)41-20(27(5,6)39)23-32-15(12-43-23)21(36)31-11-18(35)34-19/h12-14,17,19-20,39H,8-11H2,1-7H3,(H,31,36)(H,34,35)

InChI Key

AFYNXSMIBRNBEB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14-(4,4-dichloropentyl)-2,5-dihydroxy-18-(2-hydroxypropan-2-yl)-7-isopropyl-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1⁸,¹¹]tricosa-1(21),2,5,8(23),10,19(22)-hexaene-12,16-dione (NP0227162)

MOL for NP0227162 (14-(4,4-dichloropentyl)-2,5-dihydroxy-18-(2-hydroxypropan-2-yl)-7-isopropyl-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1⁸,¹¹]tricosa-1(21),2,5,8(23),10,19(22)-hexaene-12,16-dione)

3D MOL for NP0227162 (14-(4,4-dichloropentyl)-2,5-dihydroxy-18-(2-hydroxypropan-2-yl)-7-isopropyl-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1⁸,¹¹]tricosa-1(21),2,5,8(23),10,19(22)-hexaene-12,16-dione)

3D SDF for NP0227162 (14-(4,4-dichloropentyl)-2,5-dihydroxy-18-(2-hydroxypropan-2-yl)-7-isopropyl-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1⁸,¹¹]tricosa-1(21),2,5,8(23),10,19(22)-hexaene-12,16-dione)

3D-SDF for NP0227162 (14-(4,4-dichloropentyl)-2,5-dihydroxy-18-(2-hydroxypropan-2-yl)-7-isopropyl-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1⁸,¹¹]tricosa-1(21),2,5,8(23),10,19(22)-hexaene-12,16-dione)

PDB for NP0227162 (14-(4,4-dichloropentyl)-2,5-dihydroxy-18-(2-hydroxypropan-2-yl)-7-isopropyl-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1⁸,¹¹]tricosa-1(21),2,5,8(23),10,19(22)-hexaene-12,16-dione)

3D PDB for NP0227162 (14-(4,4-dichloropentyl)-2,5-dihydroxy-18-(2-hydroxypropan-2-yl)-7-isopropyl-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1⁸,¹¹]tricosa-1(21),2,5,8(23),10,19(22)-hexaene-12,16-dione)

SMILES for NP0227162 (14-(4,4-dichloropentyl)-2,5-dihydroxy-18-(2-hydroxypropan-2-yl)-7-isopropyl-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1⁸,¹¹]tricosa-1(21),2,5,8(23),10,19(22)-hexaene-12,16-dione)

INCHI for NP0227162 (14-(4,4-dichloropentyl)-2,5-dihydroxy-18-(2-hydroxypropan-2-yl)-7-isopropyl-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1⁸,¹¹]tricosa-1(21),2,5,8(23),10,19(22)-hexaene-12,16-dione)

Structure for NP0227162 (14-(4,4-dichloropentyl)-2,5-dihydroxy-18-(2-hydroxypropan-2-yl)-7-isopropyl-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1⁸,¹¹]tricosa-1(21),2,5,8(23),10,19(22)-hexaene-12,16-dione)

3D Structure for NP0227162 (14-(4,4-dichloropentyl)-2,5-dihydroxy-18-(2-hydroxypropan-2-yl)-7-isopropyl-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1⁸,¹¹]tricosa-1(21),2,5,8(23),10,19(22)-hexaene-12,16-dione)