NP-MRD: Showing NP-Card for 22-chloro-2,5,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),4,6,8,17,20,22,24,27-nonaene-3,10,26-trione (NP0219856)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 20:59:23 UTC

Updated at

2022-09-05 20:59:23 UTC

NP-MRD ID

NP0219856

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22-chloro-2,5,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),4,6,8,17,20,22,24,27-nonaene-3,10,26-trione

Description

22-Chloro-2,5,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]Nonacosa-1(29),4(9),5,7,17,20(25),21,23,27-nonaene-3,10,26-trione belongs to the class of organic compounds known as oligonucleotides. These are organic polymers made up of a sequence of 3 to 12 purine or pyrimidine nucleotide residues linked to one another from the 5' -end to the 3'-end through a phosphate group. 22-Chloro-2,5,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]Nonacosa-1(29),4(9),5,7,17,20(25),21,23,27-nonaene-3,10,26-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004261513382D          

 39 45  0  0  0  0            999 V2000
    2.8116   -2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -2.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -1.0143    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7951   -0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2538    0.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177   -1.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2372   -1.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5650   -0.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7290   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4011   -2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8929   -3.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7124   -3.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0402   -2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8598   -2.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3515   -3.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1876   -1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6959   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0237   -0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5320    0.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8433   -0.0679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3350   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0072   -1.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1545   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8763   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3846   -0.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5485   -1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0568   -1.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5650   -4.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455   -4.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2538   -3.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816   -2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898   -2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703   -2.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   -1.4874    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  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
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 14 31  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 15 36  1  0  0  0  0
 36 37  2  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  3 39  1  0  0  0  0
  8 39  2  0  0  0  0
M  END


  Mrv1533004261513382D          

 39 45  0  0  0  0            999 V2000
    2.8116   -2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -2.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -1.0143    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7951   -0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2538    0.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177   -1.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2372   -1.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5650   -0.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7290   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4011   -2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8929   -3.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7124   -3.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0402   -2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8598   -2.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3515   -3.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1876   -1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6959   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0237   -0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5320    0.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8433   -0.0679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3350   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0072   -1.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1545   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8763   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3846   -0.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5485   -1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0568   -1.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5650   -4.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455   -4.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2538   -3.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816   -2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898   -2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703   -2.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   -1.4874    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  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
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 14 31  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 15 36  1  0  0  0  0
 36 37  2  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  3 39  1  0  0  0  0
  8 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0219856

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(Cl)C=CC2=C1OC1=C3OCOC4CC5C(=O)C6=C(C(=O)NC(C)=C6)C(=O)C5(O)C(C(O)=C1C2=O)=C34

> <INCHI_IDENTIFIER>
InChI=1S/C27H18ClNO10/c1-8-5-10-14(26(34)29-8)25(33)27(35)11(18(10)30)6-13-15-17(27)20(32)16-19(31)9-3-4-12(28)22(36-2)21(9)39-24(16)23(15)38-7-37-13/h3-5,11,13,32,35H,6-7H2,1-2H3,(H,29,34)

> <INCHI_KEY>
HSVRTPZWHMWONP-UHFFFAOYSA-N

> <FORMULA>
C27H18ClNO10

> <MOLECULAR_WEIGHT>
551.89

> <EXACT_MASS>
551.0619235

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
53.45337095751405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-chloro-2,28-dihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),4(9),7,17,20(25),21,23,27-octaene-3,5,10,26-tetrone

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.5990680933333334

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.590594635844214

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.90607032815029

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6219923258905937

> <JCHEM_POLAR_SURFACE_AREA>
157.68999999999997

> <JCHEM_REFRACTIVITY>
134.59629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22-chloro-2,28-dihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),4(9),7,17,20(25),21,23,27-octaene-3,5,10,26-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       5.248  -4.543   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.778  -4.366   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.390  -2.953   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.472  -1.717   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       4.942  -1.893   0.000  0.00  0.00          Cl+0
HETATM    6  C   UNK     0       7.084  -0.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.614  -0.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.532  -1.363   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.062  -1.187   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.674   0.227   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.980  -2.423   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.509  -2.247   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.121  -0.833   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.427  -3.483   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.815  -4.896   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.733  -6.133   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.263  -5.956   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.875  -4.543   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.405  -4.366   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      19.323  -5.603   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      19.017  -2.953   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.099  -1.717   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.711  -0.303   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      17.793   0.933   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      20.241  -0.127   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      21.159  -1.363   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.547  -2.777   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.688  -1.187   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.569  -1.893   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.651  -0.657   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.957  -3.307   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      15.039  -2.070   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.121  -7.546   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.592  -7.723   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.674  -6.486   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.286  -5.073   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.368  -3.836   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.838  -4.013   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.920  -2.777   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   39                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   37                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   31                                                  
CONECT   15   14   16   36                                                  
CONECT   16   15   17   33                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   21                                                       
CONECT   28   26                                                            
CONECT   29   22   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   14   18   32                                             
CONECT   32   31                                                            
CONECT   33   16   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   15   37                                                  
CONECT   37   36   11   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38    3    8                                                  
MASTER        0    0    0    0    0    0    0    0   39    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₁₈ClNO₁₀

Average Mass

551.8900 Da

Monoisotopic Mass

551.06192 Da

IUPAC Name

22-chloro-2,28-dihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),4(9),7,17,20(25),21,23,27-octaene-3,5,10,26-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(Cl)C=CC2=C1OC1=C3OCOC4CC5C(=O)C6=C(C(=O)NC(C)=C6)C(=O)C5(O)C(C(O)=C1C2=O)=C34

InChI Identifier

InChI=1S/C27H18ClNO10/c1-8-5-10-14(26(34)29-8)25(33)27(35)11(18(10)30)6-13-15-17(27)20(32)16-19(31)9-3-4-12(28)22(36-2)21(9)39-24(16)23(15)38-7-37-13/h3-5,11,13,32,35H,6-7H2,1-2H3,(H,29,34)

InChI Key

HSVRTPZWHMWONP-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

Description

Belongs to the class of organic compounds known as oligonucleotides. These are organic polymers made up of a sequence of 3 to 12 purine or pyrimidine nucleotide residues linked to one another from the 5' -end to the 3'-end through a phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Nucleoside and nucleotide analogues

Sub Class

Oligonucleotides

Direct Parent

Oligonucleotides

Alternative Parents

Substituents

(3'->5')-oligonucleotide
Pyrimidine ribonucleoside 3',5'-bisphosphate
Pyrimidine ribonucleoside bisphosphate
Pyrimidine ribonucleoside monophosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Dialkyl phosphate
Pyrimidone
Alkyl phosphate
Imidolactam
Pyrimidine
Hydropyrimidine
Phosphoric acid ester
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Azole
Imidazole
Heteroaromatic compound
Oxolane
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Hydrocarbon derivative
Amine
Primary alcohol
Organic oxide
Organic oxygen compound
Primary amine
Organic nitrogen compound
Alcohol
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.43	ALOGPS
logP	2.6	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	157.69 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.6 m³·mol⁻¹	ChemAxon
Polarizability	53.45 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

9937469

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 22-chloro-2,5,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),4,6,8,17,20,22,24,27-nonaene-3,10,26-trione (NP0219856)

MOL for NP0219856 (22-chloro-2,5,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),4,6,8,17,20,22,24,27-nonaene-3,10,26-trione)

3D MOL for NP0219856 (22-chloro-2,5,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),4,6,8,17,20,22,24,27-nonaene-3,10,26-trione)

3D SDF for NP0219856 (22-chloro-2,5,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),4,6,8,17,20,22,24,27-nonaene-3,10,26-trione)

3D-SDF for NP0219856 (22-chloro-2,5,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),4,6,8,17,20,22,24,27-nonaene-3,10,26-trione)

PDB for NP0219856 (22-chloro-2,5,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),4,6,8,17,20,22,24,27-nonaene-3,10,26-trione)

3D PDB for NP0219856 (22-chloro-2,5,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),4,6,8,17,20,22,24,27-nonaene-3,10,26-trione)

SMILES for NP0219856 (22-chloro-2,5,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),4,6,8,17,20,22,24,27-nonaene-3,10,26-trione)

INCHI for NP0219856 (22-chloro-2,5,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),4,6,8,17,20,22,24,27-nonaene-3,10,26-trione)

Structure for NP0219856 (22-chloro-2,5,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),4,6,8,17,20,22,24,27-nonaene-3,10,26-trione)

3D Structure for NP0219856 (22-chloro-2,5,28-trihydroxy-21-methoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),4,6,8,17,20,22,24,27-nonaene-3,10,26-trione)